Heptyl valerate
PubChem CID: 79544
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Heptyl valerate, Heptyl pentanoate, 5451-80-9, Valeric acid, heptyl ester, Pentanoic acid, heptyl ester, ENT 30517, 39840N, LR3J9VC6SC, EINECS 226-686-3, UNII-LR3J9VC6SC, NSC 21862, NSC-21862, AI3-30517, DTXSID2063898, ENT-30517, HEPTYL-VALERATE, PENTANOIC ACID HEPTYL ESTER, Heptyl valeric acid, Heptyl pentanoate #, Heptyl pentanoic acid, SCHEMBL2696955, DTXCID9041732, Valeric acid, heptyl ester (8CI), NSC21862, NS00033107, 226-686-3 |
|---|---|
| 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)CCCC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 132.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | heptyl pentanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H24O2 |
| Inchi Key | YJARPRLGQQFGOI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | heptyl pentanoate, heptyl valerate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Heptyl valerate |
| Exact Mass | 200.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 200.32 |
| 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/C12H24O2/c1-3-5-7-8-9-11-14-12(13)10-6-4-2/h3-11H2,1-2H3 |
| Smiles | CCCCCCCOC(=O)CCCC |
| 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 Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1913