Pentyl 4-methylpentanoate
PubChem CID: 32967
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| Compound Synonyms | PENTYL 4-METHYLPENTANOATE, Pentanoic acid, 4-methyl-, pentyl ester, 25415-71-8, Valeric acid, 4-methyl-, pentyl ester, Amyl isocaproate, 1-Pentyl isocaproate, SCHEMBL14944485, DTXSID60180079, ZOEZQOYTJSALQT-UHFFFAOYSA-N |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentyl 4-methylpentanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C11H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZOEZQOYTJSALQT-UHFFFAOYSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -4.382 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.16 |
| Compound Name | Pentyl 4-methylpentanoate |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6909289999999992 |
| Inchi | InChI=1S/C11H22O2/c1-4-5-6-9-13-11(12)8-7-10(2)3/h10H,4-9H2,1-3H3 |
| Smiles | CCCCCOC(=O)CCC(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