Propyl octanoate
PubChem CID: 69351
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Propyl octanoate, Propyl caprylate, 624-13-5, Octanoic acid, propyl ester, Propyl n-Octanoate, octanoic acid propyl ester, VU5LA9XGW7, n-propyl octanoate, n-Propyl n-octanoate, NSC-23736, DTXSID9060782, CHEBI:87374, 4-02-00-00987 (Beilstein Handbook Reference), EINECS 210-830-7, NSC 23736, BRN 1759126, AI3-30979, MFCD00056317, UNII-VU5LA9XGW7, 3-PROPYLOCTANOIC ACID, n-Octanoic Acid Propyl Ester, SCHEMBL333554, DTXCID1043330, NSC23736, AKOS009513580, HY-W127535, AS-59227, DB-256008, CS-0185761, NS00013165, P2113, D92187, Q27159567, 210-830-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCCCC=O)OCCC |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 121.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propyl octanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IDHBLVYDNJDWNO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9090909090909092 |
| Rotatable Bond Count | 9.0 |
| Synonyms | Octanoic acid propyl ester, Propyl caprylate, Octanoate propyl ester, Propyl caprylic acid, Propyl octanoic acid, propyl octanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Propyl octanoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 186.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 186.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.883228999999999 |
| Inchi | InChI=1S/C11H22O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h3-10H2,1-2H3 |
| Smiles | CCCCCCCC(=O)OCCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Cydonia Oblonga (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700360 - 2. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all