Hexanoic acid, 4-methylpentyl ester
PubChem CID: 567342
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| Compound Synonyms | hexanoic acid isohexyl ester, 4-Methylpentyl hexanoate #, SCHEMBL8419689, IZVWMVLDHOGHMJ-UHFFFAOYSA-N, Hexanoic acid, 4-methylpentyl ester |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 141.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methylpentyl hexanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C12H24O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IZVWMVLDHOGHMJ-UHFFFAOYSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.767 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.355 |
| Compound Name | Hexanoic acid, 4-methylpentyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 200.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 200.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.039496399999999 |
| Inchi | InChI=1S/C12H24O2/c1-4-5-6-9-12(13)14-10-7-8-11(2)3/h11H,4-10H2,1-3H3 |
| Smiles | CCCCCC(=O)OCCCC(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