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Record Information
Version2.0
Created at2022-09-06 22:20:55 UTC
Updated at2022-09-06 22:20:55 UTC
NP-MRD IDNP0238870
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-(hex-4-en-2-yn-1-ylidene)oxolan-2-one
Description5-(Hex-4-en-2-yn-1-ylidene)oxolan-2-one belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. 5-(hex-4-en-2-yn-1-ylidene)oxolan-2-one is found in Boltonia asteroides. Based on a literature review very few articles have been published on 5-(hex-4-en-2-yn-1-ylidene)oxolan-2-one.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC10H10O2
Average Mass162.1880 Da
Monoisotopic Mass162.06808 Da
IUPAC Name5-(hex-4-en-2-yn-1-ylidene)oxolan-2-one
Traditional Name5-(hex-4-en-2-yn-1-ylidene)oxolan-2-one
CAS Registry NumberNot Available
SMILES
CC=CC#CC=C1CCC(=O)O1
InChI Identifier
InChI=1S/C10H10O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h2-3,6H,7-8H2,1H3
InChI KeyNUPAKTQITFGCSA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Boltonia asteroidesLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydrofurans
Sub ClassNot Available
Direct ParentTetrahydrofurans
Alternative Parents
Substituents
  • Tetrahydrofuran
  • Enol ester
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot 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
logP1.76ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.63 m³·mol⁻¹ChemAxon
Polarizability17.74 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
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 LinkNot Available
METLIN IDNot Available
PubChem Compound162968830
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]