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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2014-10-08 15:56:26 UTC
Update Date2017-12-07 20:10:28 UTC
HMDB IDHMDB0061878
Secondary Accession Numbers
  • HMDB61878
Metabolite Identification
Common NameCyclopentadiene
DescriptionCyclopentadiene belongs to the class of organic compounds known as cycloalkenes. These are compounds containing a non-aromatic closed ring of carbon atoms in which at least 2 atoms are connected by a double bond.
Structure
Thumb
Synonyms
ValueSource
1,3-CyclopentadieneChEBI
HCpChEBI
PentoleChEBI
PyropentyleneChEBI
Chemical FormulaC5H6
Average Molecular Weight66.1011
Monoisotopic Molecular Weight66.046950192
IUPAC Namecyclopenta-1,3-diene
Traditional Namecyclopentadiene
CAS Registry NumberNot Available
SMILES
C1C=CC=C1
InChI Identifier
InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2
InChI KeyZSWFCLXCOIISFI-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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 PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.64 g/LALOGPS
logP1.8ALOGPS
logP1.5ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)16.23ChemAxon
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9000000000-1506fb2a27f3946912d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-62bdd73b4a908c940559View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-72326cacd51da43efc0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbc-9000000000-b7f1d718ffc5b55e4b61View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9000000000-eb24b03eb6891977faa5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-eb24b03eb6891977faa5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-babaf67b0f58c3cedcf4View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCyclopentadiene
METLIN IDNot Available
PubChem Compound7612
PDB IDNot Available
ChEBI ID30664
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available