Octyl valerate
PubChem CID: 79545
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| Compound Synonyms | Octyl valerate, Octyl pentanoate, 5451-85-4, Valeric acid, octyl ester, Pentanoic acid, octyl ester, AI3-30577, EINECS 226-687-9, 55H4EAM9WA, DTXSID00202926, NSC 21870, NSC-21870, Octyl pentanoate #, pentanoic acid octyl ester, UNII-55H4EAM9WA, SCHEMBL523278, DTXCID30125417, NSC21870, NS00033109, 226-687-9 |
|---|---|
| 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 | CCCCCCCCOC=O)CCCC |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 143.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octyl pentanoate |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C13H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OUYCCOBIJYUMAK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9230769230769232 |
| Logs | -5.258 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.132 |
| Synonyms | octyl valerate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Octyl valerate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 214.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 214.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 214.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5236637999999996 |
| Inchi | InChI=1S/C13H26O2/c1-3-5-7-8-9-10-12-15-13(14)11-6-4-2/h3-12H2,1-2H3 |
| Smiles | CCCCCCCCOC(=O)CCCC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Abelmoschus Esculentus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701211 - 2. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all