6-Methylheptyl 2-methylbutanoate
PubChem CID: 18757741
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| Compound Synonyms | Isooctyl 2-methylbutyrate, SCHEMBL7224119, 6-Methylheptyl 2-methylbutanoate, YNYPOSLGRAFYEW-UHFFFAOYSA-N, Butanoic acid, 2-methyl-, 6-methylheptyl ester |
|---|---|
| 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 | CCCC=O)OCCCCCCC)C)))))))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 164.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methylheptyl 2-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H26O2 |
| Inchi Key | YNYPOSLGRAFYEW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | isooctyl 2-methylbutyrate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 6-Methylheptyl 2-methylbutanoate |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H26O2/c1-5-12(4)13(14)15-10-8-6-7-9-11(2)3/h11-12H,5-10H2,1-4H3 |
| Smiles | CCC(C)C(=O)OCCCCCC(C)C |
| 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 Angelica Archangelica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554246