2-Heptyl butyrate
PubChem CID: 529496
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 39026-94-3, 2-HEPTYL BUTYRATE, heptan-2-yl butanoate, 2-Heptyl butanoate, HEPTAN 2-YL BUTYRATE, Butanoic acid, 1-methylhexyl ester, heptan-2-yl butyrate, 1-Methylhexyl butyrate, FEMA No. 3981, 1-Methylhexyl butanoate, (+/-)-Heptan-2-yl butyrate, Heptan-2-yl butyrate, (+/-)-, UNII-BFT3C3F90P, BFT3C3F90P, (+/-) Heptan-2-yl butyrate [FIFH], DTXSID80865937, (+/-) Heptan-2-yl butyrate (FIFH), Heptan-2-yl-butyrate, heptan-2-ylbutyrate, 2-Heptyl butanoic acid, 1-Methylhexyl butyrate #, SCHEMBL8362073, DTXCID50814290, CHEBI:179751, AKOS006292898, (+/-) HEPTAN-2-YL BUTYRATE, AS-76112, NS00121738, (+/-) HEPTAN-2-YL BUTYRATE [FHFI], (+/-)- HEPTAN-2-YL BUTYRATE [FHFI], D93438, Q27274645, 609-607-0 |
|---|---|
| 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 diesters, Wax monoesters |
| Deep Smiles | CCCCCCOC=O)CCC)))))C |
| Heavy Atom Count | 13.0 |
| 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 | heptan-2-yl butanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H22O2 |
| Inchi Key | GTKUPJHQSAPWLL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 2-heptyl butyrate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 2-Heptyl butyrate |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H22O2/c1-4-6-7-9-10(3)13-11(12)8-5-2/h10H,4-9H2,1-3H3 |
| Smiles | CCCCCC(C)OC(=O)CCC |
| 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 Cupressus Lusitanica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1686 - 2. Outgoing r'ship
FOUND_INto/from Musa Paradisiaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712071