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(E)-jasmone

PubChem CID: 1549019

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Compound Synonyms 6261-18-3, Jasmone, (E)-, (E)-jasmone, trans-jasmone, 3-methyl-2-[(E)-pent-2-enyl]cyclopent-2-en-1-one, (E)-3-Methyl-2-(pent-2-enyl)cyclopent-2-en-1-one, 2-Cyclopenten-1-one, 3-methyl-2-(2-pentenyl)-, (E)-, 7TCS3Y45DR, 2-Cyclopenten-1-one, 3-methyl-2-(2E)-2-pentenyl-, 3-methyl-2-(pent-2-en-1-yl)cyclopent-2-en-1-one, (E)-3-methyl-2-(pent-2-en-1-yl)cyclopent-2-en-1-one, 2-Cyclopenten-1-one, 3-methyl-2-(2E)-2-penten-1-yl-, 2-Cyclopenten-1-one, 3-methyl-2-(2Z)-2- pentenyl-, UNII-7TCS3Y45DR, cis-asmone, EINECS 228-410-7, cis-3-methyl-2-pent-2-enyl-cyclopent-2-enone, JASMONE, TRANS-, SCHEMBL20383, 68043-00-5, 3-Methyl-2-(2-pentenyl)-2-cyclopentene-1-one, (E)-, JASMONE TRANS-FORM [MI], CHEBI:88585, DTXSID50904403, AKOS006228065, CS-0137943, NS00080317, trans-3-methyl-2-pent-2-enyl-cyclopent-2-enone, (E)-3-methyl-2-(pent-2-enyl)cyclopent-2-enone, 3-Methyl-(cis-2-penten-1-yl)-2-cyclopenten-1-one, Q27160475, 3-Methyl-2-(2E)-2-penten-1-yl-2-Cyclopenten-1-one, 3-Methyl-2-[(2E)-2-pentenyl]-2-cyclopenten-1-one #, 3-METHYL-2-(TRANS-2-PENTENYL)-2-CYCLOPENTEN-1-ONE, 3-methyl-2-[(2E)-pent-2-en-1-yl]cyclopent-2-en-1-one, (E)-3-methyl-2-(pent-2-enyl)small es, Cyrillicyclopent-2-en-1-one, 2-Cyclopenten-1-one, 3-methyl-2-(2-pentenyl)-, (E)- (8CI), 2-CYCLOPENTEN-1-ONE, 3-METHYL-2-(2-PENTENYL)-, TRANS-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCCC1
Np Classifier Class Jasmonic acids
Deep Smiles CC/C=C/CC=CC)CCC5=O
Heavy Atom Count 12.0
Classyfire Class Organooxygen compounds
Description Jasmone is a natural organic compound extracted from the volatile portion of the oil from jasmine flowers. It is a colorless to pale yellow liquid that has the odor of jasmine. Jasmone can exist in two isomeric forms with differing geometry around the pentenyl double bond, cis-jasmone and trans-jasmone. The natural extract contains only the cis form, while synthetic material is often a mixture containing both forms, with the cis form predominating. Both forms have similar odors and chemical properties. trans-Jasmone is found in spearmint.
Scaffold Graph Node Level OC1CCCC1
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 233.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3-methyl-2-[(E)-pent-2-enyl]cyclopent-2-en-1-one
Prediction Hob 1.0
Class Carbonyl compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 2.2
Superclass Organooxygen compounds
Subclass Ketones
Gsk 4 400 Rule True
Molecular Formula C11H16O
Scaffold Graph Node Bond Level O=C1C=CCC1
Prediction Swissadme 0.0
Inchi Key XMLSXPIVAXONDL-SNAWJCMRSA-N
Silicos It Class Soluble
Fcsp3 0.5454545454545454
Logs -3.975
Rotatable Bond Count 3.0
Logd 3.15
Synonyms (E)-Jasmone, 2-Cyclopenten-1-one, 3-methyl-2-(2-pentenyl)-, (E)- (8CI), 2-Cyclopenten-1-one, 3-methyl-2-(2E)-2-penten-1-yl-, 3-Methyl-2-(2e)-2-penten-1-yl-2-cyclopenten-1-one, (e)-Jasmone, 2-Cyclopenten-1-one, 3-methyl-2-(2-pentenyl)-, (e)- (8ci), 3-Methyl-2-(2E)-2-penten-1-yl-2-cyclopenten-1-one, 3-Methyl-2-(2-pentenyl)-2-cyclopenten-1-one, (e)-jasmone
Substituent Name Cyclic ketone, Hydrocarbon derivative, Aliphatic homomonocyclic compound
Esol Class Soluble
Functional Groups C/C=C/C, CC1=C(C)C(=O)CC1
Compound Name (E)-jasmone
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 164.12
Formal Charge 0.0
Monoisotopic Mass 164.12
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 164.24
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aliphatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -2.0463376
Inchi InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4+
Smiles CC/C=C/CC1=C(CCC1=O)C
Nring 1.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent Cyclic ketones
Np Classifier Superclass Octadecanoids