Isobutyl nonanoate
PubChem CID: 169223
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| Compound Synonyms | Isobutyl nonanoate, Isobutyl pelargonate, 30982-03-7, ISO-BUTYL-NONANOATE, Isobutyl nonoate, Nonanoic acid, isobutyl ester, 2-methylpropyl nonanoate, UNII-8J1S30GF9R, 8J1S30GF9R, Nonanoic acid, 2-methylpropyl ester, EINECS 250-411-6, AI3-33733, AEC ISOBUTYL PELARGONATE, DTXSID2067583, NONANOIC ACID, 2-METHYPROPYL ESTER, Isobutyl nonan-1-oate, Iso-butyl pelargonate, SCHEMBL2397946, DTXCID7038282, ISOBUTYL PELARGONATE [INCI], NS00013769, Q27270609, 250-411-6 |
|---|---|
| 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 | CCCCCCCCC=O)OCCC)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 153.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylpropyl nonanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H26O2 |
| Inchi Key | NVVLMTNIHQHZPR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | isobutyl nonanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Isobutyl nonanoate |
| 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/c1-4-5-6-7-8-9-10-13(14)15-11-12(2)3/h12H,4-11H2,1-3H3 |
| Smiles | CCCCCCCCC(=O)OCC(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 Abelmoschus Esculentus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701211