Isobornyl benzoate
PubChem CID: 117336
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| Compound Synonyms | Isobornyl benzoate, 26927-89-9, EINECS 248-112-0, (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) benzoate, Bornylbenzoate, SCHEMBL309536, DTXSID70949710, FLOISDYCXINJOB-UHFFFAOYSA-N, AKOS002931606, AKOS016182755, NS00052107, 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate, 1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl benzoate, 248-112-0 |
|---|---|
| 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 | CC(CC1CC2CCC1C2)C1CCCCC1 |
| Np Classifier Class | Camphane monoterpenoids |
| Deep Smiles | O=Ccccccc6))))))OCCCCC5C)CC5)))C)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Description | Flavouring compound [Flavornet] |
| Scaffold Graph Node Level | OC(OC1CC2CCC1C2)C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 367.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) benzoate |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H22O2 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2CCC1C2)c1ccccc1 |
| Inchi Key | FLOISDYCXINJOB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl benzoic acid, 1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol benzoic acid, bornyl benzoate |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | Isobornyl benzoate |
| Kingdom | Organic compounds |
| Exact Mass | 258.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 258.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H22O2/c1-16(2)13-9-10-17(16,3)14(11-13)19-15(18)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3 |
| Smiles | CC1(C2CCC1(C(C2)OC(=O)C3=CC=CC=C3)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 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1105