(3E)-3-Hexen-1-yl 2-methylpropanoate
PubChem CID: 6365985
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| Compound Synonyms | 3-Hexenyl isobutyrate, 84682-20-2, (E)-Hex-3-enyl isobutyrate, EINECS 283-582-0, [(E)-hex-3-enyl] 2-methylpropanoate, (3E)-3-Hexen-1-yl 2-methylpropanoate, DTXSID001291757, Propanoic acid, 2-methyl-, 3-hexenyl ester, (E)-, SCHEMBL112643, DTXCID40210247, TRANS-3-HEXENYL ISOBUTYRATE, AKOS015903325, LS-13872, NS00090114, Q63398455, 283-582-0 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 148.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-hex-3-enyl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C10H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OSMAJVWUIUORGC-AATRIKPKSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.197 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.009 |
| Compound Name | (3E)-3-Hexen-1-yl 2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 170.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 170.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3454624000000006 |
| Inchi | InChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5+ |
| Smiles | CC/C=C/CCOC(=O)C(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients