Showing Compound Card for Cyclopentadiene (CDB005661)

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Record Information
Version1.0
Created at2020-04-27 16:43:03 UTC
Updated at2021-01-04 18:49:05 UTC
CannabisDB IDCDB005661
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameCyclopentadiene
DescriptionCyclopentadiene, also known as HCp or pentole, belongs to the class of organic compounds known as cycloalkenes. These are unsaturated monocyclic hydrocarbons having one or more endocyclic double bonds. Cyclopentadiene is a colorless liquid and has a strong or unpleasant odor. Cyclopentadiene is a highly reactive diene in the Diels–Alder reaction because minimal distortion of the diene is required to achieve the envelope geometry of the transition state compared to other dienes. Cyclopentadiene was the starting material in Leo Paquette's 1982 synthesis of dodecahedrane. Cyclopentadiene is a constituent of cannabis smoke and is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,3-CyclopentadieneChEBI
HCpChEBI
PentoleChEBI
PyropentyleneChEBI
Chemical FormulaC5H6
Average Molecular Weight66.1
Monoisotopic Molecular Weight66.047
IUPAC Namecyclopenta-1,3-diene
Traditional Namecyclopentadiene
CAS Registry Number542-92-7
SMILES
C1C=CC=C1
InChI Identifier
InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2
InChI KeyZSWFCLXCOIISFI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cycloalkenes. These are unsaturated monocyclic hydrocarbons having one endocyclic double bond.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassOlefins
Direct ParentCycloalkenes
Alternative Parents
Substituents
  • Cycloalkene
  • Unsaturated aliphatic hydrocarbon
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point−90 °CWikipedia
Boiling Point39 to 43 °CWikipedia
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.8ALOGPS
logP1.5ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)16.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity25.24 m³·mol⁻¹ChemAxon
Polarizability7.68 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCyclopentadiene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-9000000000-1506fb2a27f3946912d1Spectrum
Predicted GC-MSCyclopentadiene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-62bdd73b4a908c9405592016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-72326cacd51da43efc0a2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbc-9000000000-b7f1d718ffc5b55e4b612016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9000000000-eb24b03eb6891977faa52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-eb24b03eb6891977faa52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-babaf67b0f58c3cedcf42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-43e6ea9e2c2f060475ae2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-8bc8385b3d007684b49b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-52789e5d9ca08eeb58b72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9000000000-e67cb37c7c41bd3e991d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-e67cb37c7c41bd3e991d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-b4ab4ce534adcb344c9f2021-09-22View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0061878
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID7330
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCyclopentadiene
METLIN IDNot Available
PubChem Compound7612
PDB IDNot Available
ChEBI ID30664
References
General ReferencesNot Available