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Bornyl acetate

PubChem CID: 442460

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Compound Synonyms Isobornyl acetate, (1S,2R,4S)-(-)-Bornyl acetate, BORNYL ACETATE, Borneol, acetate, 125-12-2, DTXCID5021675, Bornyl acetic ether, 2-Camphanol acetate, 5655-61-8, CAS-76-49-3, endo-2-Camphanyl ethanoate, DTXSID7041675, NCGC00159354-02, Essigsaure-bornylester, 1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate #, CHEBI:157, endo-(1S)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate, KGEKLUUHTZCSIP-SQLBVSGCSA-N, Tox21_111598, Tox21_301733, LMPR0102120014, NCGC00255668-01, I0306, NS00095798, C09837
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 14.0
Isotope Atom Count 0.0
Molecular Complexity 269.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name [(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
Prediction Hob 1.0
Xlogp 3.3
Molecular Formula C12H20O2
Prediction Swissadme 1.0
Inchi Key KGEKLUUHTZCSIP-SQLBVSGCSA-N
Fcsp3 0.9166666666666666
Logs -2.609
Rotatable Bond Count 2.0
Logd -0.181
Compound Name Bornyl acetate
Prediction Hob Swissadme 1.0
Exact Mass 196.146
Formal Charge 0.0
Monoisotopic Mass 196.146
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 196.29
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -3.6339979999999996
Inchi InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9?,10-,12?/m1/s1
Smiles CC(=O)O[C@@H]1CC2CCC1(C2(C)C)C
Nring 7.0
Defined Bond Stereocenter Count 0.0