2-Hexanol butanoate
PubChem CID: 243670
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| Compound Synonyms | 2-Hexanol butanoate, 2-HEXYL BUTYRATE, hexan-2-yl butanoate, 6963-52-6, 2-hexyl butanoate, 2-HEXYLBUTYRATE, 1-Methylpentyl butanoate, SCHEMBL10900230, DTXSID901313263, NSC53791, NSC-53791, N,N-Dimethyl-2-[(1-methyl-1H-tetraazol-5-yl)sulfanyl]acetamide |
|---|---|
| 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 | CCCCCOC=O)CCC)))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 121.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexan-2-yl butanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O2 |
| Inchi Key | LRUMZDICEGQZIB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | hexan-2-yl butanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 2-Hexanol butanoate |
| Exact Mass | 172.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 172.26 |
| 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/C10H20O2/c1-4-6-8-9(3)12-10(11)7-5-2/h9H,4-8H2,1-3H3 |
| Smiles | CCCCC(C)OC(=O)CCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
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