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Bicyclo(3.1.1)heptan-2-one, 6,6-dimethyl-

PubChem CID: 32735

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Compound Synonyms 6,6-Dimethylbicyclo[3.1.1]heptan-2-one, Nopinone, 24903-95-5, Nopinon, beta-Pinone, Bicyclo[3.1.1]heptan-2-one, 6,6-dimethyl-, .beta.-Pinone, 2-Norpinanone, 6,6-dimethyl-, EINECS 246-520-3, NSC 135004, 6,6-Dimethylbicyclo(3.1.1)heptan-2-one, Bicyclo(3.1.1)heptan-2-one, 6,6-dimethyl-, DTXSID20865173, 6,6-dimethylnorpinan-2-one, MFCD08447116, 6,6-dimethyl-bicyclo[3.1.1]heptan-2-one, (1R)-(+)-Norinone, 2-Norpinanone,6-dimethyl-, SCHEMBL720591, DTXCID80813610, CHEBI:181453, NSC135004, NSC250997, 2-Norpinanone, 6,6-dimethyl-(8CI), AKOS004907716, NSC-135004, SB45077, (1R,5R)-6,6-Dimethylnorpinan-2-one, LS-13665, SY211609, Bicyclo[3.1.1]heptan-2-one,6-dimethyl-, DB-013534, DB-286121, CS-0101275, NS00049623, EN300-182727, (1R)-6,6-DIMETHYLDICYCLO[3.1.1]HEPTAN-2-ONE
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 CC1CCC2CC1C2
Np Classifier Class Pinane monoterpenoids
Deep Smiles O=CCCCCC6C4C)C
Heavy Atom Count 10.0
Classyfire Class Prenol lipids
Description Beta-pinone, also known as B-pinone, is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other. Beta-pinone is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Beta-pinone can be found in pepper (spice), which makes beta-pinone a potential biomarker for the consumption of this food product.
Scaffold Graph Node Level OC1CCC2CC1C2
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 181.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 6,6-dimethylbicyclo[3.1.1]heptan-2-one
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 1.6
Superclass Lipids and lipid-like molecules
Subclass Monoterpenoids
Gsk 4 400 Rule True
Molecular Formula C9H14O
Scaffold Graph Node Bond Level O=C1CCC2CC1C2
Prediction Swissadme 0.0
Inchi Key XZFDKWMYCUEKSS-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8888888888888888
Logs -2.496
Rotatable Bond Count 0.0
Logd 1.226
Synonyms (1R)-(+)-Norinone, (1R)-6,6-DIMETHYLDICYCLO[3.1.1]HEPTAN-2-ONE, &beta, -pinone, 2-Norpinanone, 6,6-dimethyl-, 2-Norpinanone, 6,6-dimethyl- (8CI), 6,6-Dimethylbicyclo(3.1.1)heptan-2-one, 6,6-Dimethylbicyclo[3.1.1]heptan-2-one, Bicyclo(3.1.1)heptan-2-one, 6,6-dimethyl-, Bicyclo(3.1.1)heptan-2-one, 6,6-dimethyl-, (1R)-, Bicyclo[3.1.1]heptan-2-one, 6,6-dimethyl-, Bicyclo[3.1.1]heptan-2-one, 6,6-dimethyl-, (1R)-, Nopinon, Nopinone, b-Pinone, Β-pinone, nopinone
Esol Class Very soluble
Functional Groups CC(C)=O
Compound Name Bicyclo(3.1.1)heptan-2-one, 6,6-dimethyl-
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 2.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic homopolycyclic compounds
Lipinski Rule Of 5 True
Esol -1.7364019999999996
Inchi InChI=1S/C9H14O/c1-9(2)6-3-4-8(10)7(9)5-6/h6-7H,3-5H2,1-2H3
Smiles CC1(C2CCC(=O)C1C2)C
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Bicyclic monoterpenoids
Np Classifier Superclass Monoterpenoids

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