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Beta-Isophorone

PubChem CID: 10108

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Compound Synonyms beta-Isophorone, 3,5,5-Trimethylcyclohex-3-en-1-one, 471-01-2, beta-Phorone, 3,5,5-TRIMETHYL-3-CYCLOHEXEN-1-ONE, .beta.-Isophorone, 3-Cyclohexen-1-one, 3,5,5-trimethyl-, b-Isophorone, b-Phorone, Crocusatin E, .beta-Isophorone, .beta.-Phorone, EINECS 207-434-1, UNII-R817UQW62V, R817UQW62V, AI3-33979, DTXSID90197034, EC 207-434-1, 3,5,5-Trimethylcyclohex-3-enone, 3,5,5-Trimethyl-3-cyclohexene-1-one, beta -phorone, beta -isophorone, 3,3,5-Trimethyl-cyclohex-4-en-1-one, SCHEMBL4359239, DTXCID00119525, CHEBI:193728, A1H13, AKOS006277685, 3,5,5-trimethylcyclohexa-3-en-1-one, 3,5,5-Trimethyl-3-cyclohexen-1-one #, NS00003022, Q27287939
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCCCC1
Np Classifier Class Monocyclic monoterpenoids
Deep Smiles O=CCC=CCC6)C)C)))C
Heavy Atom Count 10.0
Classyfire Class Organooxygen compounds
Description Present in oil of saffron and kiwi fruit. 3,5,5-Trimethyl-3-cyclohexen-1-one is found in saffron, herbs and spices, and fruits.
Scaffold Graph Node Level OC1CCCCC1
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 187.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3,5,5-trimethylcyclohex-3-en-1-one
Prediction Hob 1.0
Class Organooxygen compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 1.6
Superclass Organic oxygen compounds
Subclass Carbonyl compounds
Gsk 4 400 Rule True
Molecular Formula C9H14O
Scaffold Graph Node Bond Level O=C1CC=CCC1
Prediction Swissadme 0.0
Inchi Key LKOKKQDYMZUSCG-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.6666666666666666
Logs -1.129
Rotatable Bond Count 0.0
Logd 0.99
Synonyms .beta-Isophorone, &beta, -isophorone, &beta, -phorone, 3-Cyclohexen-1-one, 3,5,5-trimethyl-, 3,5,5-trimethyl-3-cyclohexene-1-one, 3,5,5-trimethylcyclohex-3-en-1-one, 3,5,5-Trimethylcyclohex-3-enone, b-Isophorone, b-Phorone, beta -Isophorone, beta -Phorone, Beta-isophorone, beta-Phorone, Crocusatin E, .beta-isophorone, 3,5,5-Trimethyl-3-cyclohexene-1-one, beta-Isophorone, Crocusatin e, 3,5,5-trimethyl-3-cyclohexenone, 3.5,5-trimethyl cyclohex-3-en-1-one, β-phorone
Esol Class Very soluble
Functional Groups CC(C)=O, CC=C(C)C
Compound Name Beta-Isophorone
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 138.104
Formal Charge 0.0
Monoisotopic Mass 138.104
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 138.21
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -1.6734019999999998
Inchi InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h5H,4,6H2,1-3H3
Smiles CC1=CC(CC(=O)C1)(C)C
Nring 1.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Cyclohexenones
Np Classifier Superclass Monoterpenoids

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