4-Methylhexyl isobutyrate
PubChem CID: 91691581
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| Compound Synonyms | 4-Methylhexyl isobutyrate, 4-Methylhexyl 2-methylpropanoate, XSGWKQYSBYNOGB-UHFFFAOYSA-N, Propanoic acid, 2-methyl-, 4-methylhexyl ester |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 141.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methylhexyl 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C11H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XSGWKQYSBYNOGB-UHFFFAOYSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -3.714 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.713 |
| Compound Name | 4-Methylhexyl isobutyrate |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.889229 |
| Inchi | InChI=1S/C11H22O2/c1-5-10(4)7-6-8-13-11(12)9(2)3/h9-10H,5-8H2,1-4H3 |
| Smiles | CCC(C)CCCOC(=O)C(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients