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Eucarvone

PubChem CID: 136330

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Compound Synonyms Eucarvone, 503-93-5, 2,6,6-Trimethyl-2,4-cycloheptadien-1-one, 2,6,6-Trimethylcyclohepta-2,4-dienone, 2,6,6-trimethylcyclohepta-2,4-dien-1-one, 2,4-Cycloheptadien-1-one, 2,6,6-trimethyl-, 6H2K49X6B0, NSC-127544, DTXSID00198310, NSC 127544, NSC127544, 2, 2,6,6-trimethyl-, UNII-6H2K49X6B0, SCHEMBL1655454, CHEBI:80820, DTXCID30120801, MFCD00182537, AKOS006230586, FS-2395, CS-0134526, T1846, 2,6,6-trimethyl-cyclohepta-2,4-dien-1-one, 2,6,6-Trimethyl-2,4-cycloheptadien-1-one #, C16955, D92536, (2Z,4Z)-2,6,6-trimethylcyclohepta-2,4-dienone, Q27149863
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 CC1CCCCCC1
Np Classifier Class Monocyclic monoterpenoids
Deep Smiles CC=CC=CCCC7=O)))C)C
Heavy Atom Count 11.0
Classyfire Class Prenol lipids
Description Eucarvone is a member of the class of compounds known as monocyclic monoterpenoids. Monocyclic monoterpenoids are monoterpenoids containing 1 ring in the isoprene chain. Eucarvone is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Eucarvone can be found in blackcurrant, which makes eucarvone a potential biomarker for the consumption of this food product.
Scaffold Graph Node Level OC1CCCCCC1
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 231.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2,6,6-trimethylcyclohepta-2,4-dien-1-one
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.6
Superclass Lipids and lipid-like molecules
Subclass Monoterpenoids
Gsk 4 400 Rule True
Molecular Formula C10H14O
Scaffold Graph Node Bond Level O=C1C=CC=CCC1
Prediction Swissadme 0.0
Inchi Key QNGQIURXCUHNAT-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.5
Logs -2.81
Rotatable Bond Count 0.0
Logd 2.563
Synonyms 2,4-Cycloheptadien-1-one, 2,6,6-trimethyl-, 2,6,6-Trimethyl-2,4-cycloheptadien-1-one, 2,6,6-trimethyl 2,4cycloheptadien-1-one, eucarvone, eucarvone (tentatively) (?)
Esol Class Soluble
Functional Groups CC1=CC=CCCC1=O
Compound Name Eucarvone
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 150.104
Formal Charge 0.0
Monoisotopic Mass 150.104
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 150.22
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 -2.3967702
Inchi InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)7-9(8)11/h4-6H,7H2,1-3H3
Smiles CC1=CC=CC(CC1=O)(C)C
Nring 1.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Monocyclic monoterpenoids
Np Classifier Superclass Monoterpenoids