Octyl hexanoate
PubChem CID: 21006
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| Compound Synonyms | Octyl hexanoate, 4887-30-3, n-OCTYL CAPROATE, OCTYL CAPROATE, Hexanoic acid, octyl ester, EINECS 225-499-4, 1-OCTYL HEXANOATE, NSC-53816, AI3-06038, 19B54293W4, WE(8:0/6:0), DTXSID40197620, NSC 53816, n-octyl hexanoate, Octyl hexanoate #, UNII-19B54293W4, hexanoic acid octyl ester, Hexanoic acid, octylester, SCHEMBL333399, DTXCID00120111, CHEBI:179787, NSC53816, LMFA07010439, DS-002627, NS00022226, Q27252089, 225-499-4 |
|---|---|
| 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)CCCCC |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 155.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octyl hexanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H28O2 |
| Inchi Key | CMNMHJVRZHGAAK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | octyl caproate, octyl hexanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Octyl hexanoate |
| Exact Mass | 228.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 228.37 |
| 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 |
| Inchi | InChI=1S/C14H28O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h3-13H2,1-2H3 |
| Smiles | CCCCCCCCOC(=O)CCCCC |
| 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 Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128 - 2. Outgoing r'ship
FOUND_INto/from Zosima Absinthifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200011/12)15:6<371::aid-ffj919>3.0.co;2-z