Bornyl 3-methylbutanoate
PubChem CID: 6432702
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| Compound Synonyms | BORNYL ISOVALERATE, Bornyl 3-methylbutanoate, Bornyval, Hysterol, Butanoic acid, 3-methyl-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, endo-, 76-50-6, Borneol, isovalerate, CHEBI:80797, Bornyl ester of isopentanoic acid, MPYYVGIJHREDBO-AVERBVTBSA-N, Isovaleric acid, 2-bornyl ester, endo-, C16920, Q27149841, 1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 3-methylbutanoate, endo- |
|---|---|
| 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]CCCC5C)CC5)))C)C))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCC1C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 319.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O2 |
| Scaffold Graph Node Bond Level | C1CC2CCC1C2 |
| Inchi Key | MPYYVGIJHREDBO-AVERBVTBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (-)-borneol-isovalerate |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC |
| Compound Name | Bornyl 3-methylbutanoate |
| 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 |
| 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]1CC2CCC1(C2(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279