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Pinocarvyl acetate

PubChem CID: 102553

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Compound Synonyms Pinocarvyl acetate, 1078-95-1, 6,6-Dimethyl-2-methylenebicyclo[3.1.1]hept-3-yl acetate, 2(10)-Pinen-3-ol, acetate, cis-Pinocarvyl acetate, TRE9OV3CFK, UNII-TRE9OV3CFK, EINECS 214-085-9, (6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl) acetate, DTXSID2051550, Bicyclo(3.1.1)heptan-3-ol, 6,6-dimethyl-2-methylene-, 3-acetate, Bicyclo[3.1.1]heptan-3-ol, 6,6-dimethyl-2-methylene-, acetate, Bicyclo[3.1.1]heptan-3-ol, 6,6-dimethyl-2-methylene-, acetate, (1R,3S,5R)-, 6,6-Dimethyl-2-methylenebicyclo(3.1.1)hept-3-yl acetate, Bicyclo(3.1.1)heptan-3-ol, 6,6-dimethyl-2-methylene-, acetate, EINECS 251-357-6, Bicyclo[3.1.1]heptan-3-ol, 6,6-dimethyl-2-methylene-, 3-acetate, Bicyclo(3.1.1)heptan-3-ol, 6,6-dimethyl-2-methylene-, acetate, (1R,3S,5R)-, (6,6-dimethyl-2-methylidene-3-bicyclo(3.1.1)heptanyl) acetate, Pinocarvyl acetic acid, trans-Pinocarvyl acetate, UNII-3ZVF5VC3C3, (-)-trans-Pinocarvyl acetate, DTXCID6030102, FEMA NO. 4807, SCHEMBL11194228, Bicyclo(3.1.1)heptan-3-ol, 6,6-dimethyl-2-methylene-, acetate, (1theta-(1alpha,3alpha,5alpha))-, DB-247175, NS00013156, Q67879802, (7,7-Dimethyl-4-methylidene-3-bicyclo[3.1.1]heptanyl) acetate, (1R,3S,5R)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptan-3-yl acetate, (1R-(1alpha,3alpha,5alpha))-6,6-Dimethyl-2-methylenebicyclo(3.1.1)hept-3-yl acetate
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CC1C2
Np Classifier Class Pinane monoterpenoids
Deep Smiles CC=O)OCCCCCC6=C))C4C)C
Heavy Atom Count 14.0
Classyfire Class Prenol lipids
Description Pinocarvyl acetate 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. Pinocarvyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Pinocarvyl acetate can be found in wild celery, which makes pinocarvyl acetate a potential biomarker for the consumption of this food product.
Scaffold Graph Node Level CC1CCC2CC1C2
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 291.0
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-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl) acetate
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.4
Superclass Lipids and lipid-like molecules
Subclass Monoterpenoids
Gsk 4 400 Rule True
Molecular Formula C12H18O2
Scaffold Graph Node Bond Level C=C1CCC2CC1C2
Prediction Swissadme 1.0
Inchi Key UDBAGFUFASPUFS-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.75
Logs -2.931
Rotatable Bond Count 2.0
Logd 2.017
Synonyms Pinocarvyl acetic acid, cis-pinocarvyl acetate, pinocarvyl acetate, trans-pinocarvyl acetate
Esol Class Soluble
Functional Groups C=C(C)C, COC(C)=O
Compound Name Pinocarvyl acetate
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 194.131
Formal Charge 0.0
Monoisotopic Mass 194.131
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 194.27
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic homopolycyclic compounds
Lipinski Rule Of 5 True
Esol -2.3992988
Inchi InChI=1S/C12H18O2/c1-7-10-5-9(12(10,3)4)6-11(7)14-8(2)13/h9-11H,1,5-6H2,2-4H3
Smiles CC(=O)OC1CC2CC(C1=C)C2(C)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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