Isobutyl octanoate
PubChem CID: 79582
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| Compound Synonyms | Isobutyl octanoate, Isobutyl caprylate, 5461-06-3, 2-methylpropyl octanoate, Isobutyl n-Octanoate, n-Caprylic acid isobutyl ester, Octanoic acid, isobutyl ester, iso-Butyl caprylate, Octanoic acid, 2-methylpropyl ester, 6GT8657GUF, iso-Butyl n-octanoate, NSC-23943, Isobutyl caprylate (natural), UNII-6GT8657GUF, DTXSID3063916, N-CAPRYLICACIDISOBUTYLESTER, EINECS 226-744-8, NSC 23943, AI3-31003, MFCD00059444, Isobutyl caprylic acid, Isobutyl octanoic acid, 2-Methylpropyl octanoic acid, SCHEMBL332921, n-Octanoic Acid Isobutyl Ester, DTXCID6041761, CHEBI:179748, NSC23943, HY-W127511, CS-0185739, NS00043477, O0032, Q63392305, 226-744-8 |
|---|---|
| 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 | CCCCCCCC=O)OCCC)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 141.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylpropyl octanoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H24O2 |
| Inchi Key | CFQRBRGFNFRMBD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | Isobutyl octanoic acid, 2-Methylpropyl octanoic acid, Isobutyl caprylic acid, isobutyl octanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Isobutyl octanoate |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H24O2/c1-4-5-6-7-8-9-12(13)14-10-11(2)3/h11H,4-10H2,1-3H3 |
| Smiles | CCCCCCCC(=O)OCC(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Cydonia Oblonga (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700360