Hexanoic acid, 2-methylbutyl ester
PubChem CID: 102855
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| Compound Synonyms | 2-Methylbutyl hexanoate, 2-Methylbutyl caproate, 2601-13-0, Hexanoic acid, 2-methylbutyl ester, EINECS 220-005-3, WE(4:0(2Me)/6:0), AI3-33716, DTXSID30862996, METHYL-2-BUTYL-CAPROATE, Methyl 2-butyl hexanoate, 2-methyl butyl hexanoate, 2-Methylbutyl hexanoate #, SCHEMBL2856042, DTXCID50811683, CHEBI:156542, LMFA07010571, AKOS006272820, DB-365188, NS00066792, 220-005-3 |
|---|---|
| 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 | CCCCCC=O)OCCCC))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 | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylbutyl hexanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZWMQVDONBUJJLL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9090909090909092 |
| Logs | -3.074 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.247 |
| Synonyms | 2-Methylbutyl hexanoic acid, 2-methylbutyl hexanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Hexanoic acid, 2-methylbutyl ester |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| 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 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.5712289999999998 |
| Inchi | InChI=1S/C11H22O2/c1-4-6-7-8-11(12)13-9-10(3)5-2/h10H,4-9H2,1-3H3 |
| Smiles | CCCCCC(=O)OCC(C)CC |
| Nring | 10.0 |
| 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 Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698127