4-Methylpentyl isobutyrate
PubChem CID: 3084616
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| Compound Synonyms | 4-Methylpentyl isobutyrate, 35852-44-9, 1PCS2LK3IM, UNII-1PCS2LK3IM, EINECS 252-759-4, ISOHEXYL ISOBUTYRATE, DTXSID60189401, 4-METHYL-1-PENTYL ISOBUTYRATE, SCHEMBL4675873, DTXCID50111892, AKOS006238548, DB-283787, NS00029934, Propanoic acid, 2-methyl-, 4-methylpentyl ester, 252-759-4 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 128.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methylpentyl 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C10H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AJCVRKAWPQPCAA-UHFFFAOYSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.352 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.541 |
| Compound Name | 4-Methylpentyl isobutyrate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 172.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 172.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5280616 |
| Inchi | InChI=1S/C10H20O2/c1-8(2)6-5-7-12-10(11)9(3)4/h8-9H,5-7H2,1-4H3 |
| Smiles | CC(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