Heptyl hexanoate
PubChem CID: 81464
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| Compound Synonyms | Heptyl hexanoate, 6976-72-3, n-Heptyl hexanoate, Hexanoic acid, heptyl ester, Hexanoic acid, heptylester, hexanoic acid heptyl ester, EINECS 230-239-8, AI3-31118, DTXSID10220050, NSC 24779, n-HEPTYL CAPROATE, Heptyl hexanoate #, SCHEMBL333834, DTXCID10142541, NSC24779, MFCD00048909, NSC-24779, AKOS037649300, BS-17947, CS-0160305, NS00022706, D81374, Q63398921, 230-239-8 |
|---|---|
| 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 | CCCCCCCOC=O)CCCCC |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 143.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | heptyl hexanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C13H26O2 |
| Inchi Key | QEKCBKVWQYEUGY-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | heptyl hexanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Heptyl hexanoate |
| 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 |
| Inchi | InChI=1S/C13H26O2/c1-3-5-7-8-10-12-15-13(14)11-9-6-4-2/h3-12H2,1-2H3 |
| Smiles | CCCCCCCOC(=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 Annona Glabra (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699844 - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700383 - 3. Outgoing r'ship
FOUND_INto/from Heracleum Candolleanum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699618