Bornyl isovalerate
PubChem CID: 23623651
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| Compound Synonyms | BORNYL ISOVALERATE, Hysterol, 2-Bornyl 3-methylbutyrate, Bornyl isovalerianate, 2-Bornyl isovalerate, Bornyval, FEMA No. 2165, Isovaleric acid, 2-bornyl ester, Iso-valerianate de bornyle, UNII-4P1Q0678RW, 4P1Q0678RW, Iso-valerianate de bornyle [French], EINECS 200-966-5, NSC 68007, AI3-04348, BORNYL ISOVALERATE [FHFI], DTXSID20873576, (+/-)-BORNYL ISOVALERATE, NSC-68007, BORNYL ISOVALERATE, (+/-)-, Butanoic acid, 3-methyl-, (1R,2S,4R)-1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester, rel-, 76-50-6, endo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl 3-methylbutanoate, endo-3-Methylbutanoic acid 1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester, (1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 3-methylbutanoate, Butanoic acid, 3-methyl-, (1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, rel-, Bornyl isopentanoate, endo-Bornyl isovalerate, Butanoic acid, 3-methyl-, 1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester, endo-, (1S,2R,4S)-1,7,7-trimethylbicyclo(2.2.1)heptan-2-yl 3-methylbutanoate, Butanoic acid, 3-methyl-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, endo-, Borneol, isovalerate (8CI), SCHEMBL14867335, FEMA 2165, DTXSID20234986, Butanoic acid,3-methyl-, (1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, rel-, MPYYVGIJHREDBO-YWPYICTPSA-N, DTXCID901011803, 59672-05-8, Isovaleric acid, 2-bornyl ester (7CI,8CI), Isovaleric acid, 2-bornyl ester (6CI,7CI,8CI), 3-Methyl-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl esterendo-Butanoic acid, 3-Methyl-(1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl esterrel-Butanoic acid, 200-966-5, 261-849-2 |
|---|---|
| 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 | C1CC2CCC1C2 |
| Np Classifier Class | Camphane monoterpenoids |
| Deep Smiles | CCCC=O)O[C@@H]C[C@H]C[C@]5C)CC5)))C)C))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Description | Flavouring agent |
| Scaffold Graph Node Level | C1CC2CCC1C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 319.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-methylbutanoate |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O2 |
| Scaffold Graph Node Bond Level | C1CC2CCC1C2 |
| Inchi Key | MPYYVGIJHREDBO-YWPYICTPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 3-Methyl-(1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl esterrel-butanoic acid, 3-Methyl-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl esterendo-butanoic acid, Borneol, isovalerate (8CI), Bornyl isovalerate, Bornyval, Butanoic acid, 3-methyl-, (1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, rel-, Butanoic acid, 3-methyl-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, endo-, FEMA 2165, Hysterol, Isovaleric acid, 2-bornyl ester (6CI,7CI,8CI), Bornyl isovaleric acid, Borneol, isovalerate (8ci), Isovaleric acid, 2-bornyl ester (6ci,7ci,8ci), (1S,2R,4S)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl 3-methylbutanoic acid, bornyl isovalerate, bornyval |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC |
| Compound Name | Bornyl isovalerate |
| Kingdom | Organic compounds |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| 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 |
| Inchi | InChI=1S/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3/t11-,12+,15+/m0/s1 |
| Smiles | CC(C)CC(=O)O[C@@H]1C[C@@H]2CC[C@]1(C2(C)C)C |
| 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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