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Pinocarvyl acetate, trans-(-)-

PubChem CID: 12858461

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Compound Synonyms Pinocarvyl acetate, trans-(-)-, 36F6A8IV0P, Fema No. 4807, trans-(-)-, UNII-36F6A8IV0P, 2(10)-Pinen-3-ol, acetate, trans-(-)-, 4955-29-7, Bicyclo(3.1.1)heptan-3-ol, 6,6-dimethyl-2-methylene-, 3-acetate, (1S,3R,5S)-, UDBAGFUFASPUFS-HBNTYKKESA-N
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 14.0
Isotope Atom Count 0.0
Molecular Complexity 291.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name [(1S,3R,5S)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl] acetate
Prediction Hob 1.0
Xlogp 2.4
Molecular Formula C12H18O2
Prediction Swissadme 1.0
Inchi Key UDBAGFUFASPUFS-HBNTYKKESA-N
Fcsp3 0.75
Logs -2.982
Rotatable Bond Count 2.0
Logd 2.683
Compound Name Pinocarvyl acetate, trans-(-)-
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
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
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/t9-,10+,11+/m0/s1
Smiles CC(=O)O[C@@H]1C[C@@H]2C[C@H](C1=C)C2(C)C
Nring 3.0
Defined Bond Stereocenter Count 0.0