3-Hexenyl hexanoate, (3E)-
PubChem CID: 5352975
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| Compound Synonyms | Hex-3-enyl hexanoate, 3-Hexenyl hexanoate, trans-3-Hexenyl caproate, [(E)-hex-3-enyl] hexanoate, 56922-82-8, 3-Hexenyl hexanoate, (3E)-, trans-3-Hexenyl hexanoate, (E)-Hex-3-enyl hexanoate, EINECS 282-819-5, 4A4GL78VUN, UNII-9K0X3I1C0O, Hexanoic acid, 3-hexenyl ester, (E)-, EINECS 260-444-8, 9K0X3I1C0O, DTXSID901020175, Hexanoic acid, (3E)-3-hexenyl ester, 84434-19-5, HEXANOIC ACID, (3E)-3-HEXEN-1-YL ESTER, ((E)-hex-3-enyl) hexanoate, Hexanoic acid, 3-hexenyl ester, UNII-4A4GL78VUN, (3E)-3-hexenyl hexanoate, trans-3-hexen-1-yl caproate, SCHEMBL310614, SCHEMBL21598309, (E)-3-Hexen-1-ol, hexanoate, DTXCID00210243, AKOS006228672, LS-14142, NS00087278, Q27259331 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 162.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-hex-3-enyl] hexanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C12H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RGACQXBDYBCJCY-FNORWQNLSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.569 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.034 |
| Compound Name | 3-Hexenyl hexanoate, (3E)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 198.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 198.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8694971999999987 |
| Inchi | InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5+ |
| Smiles | CCCCCC(=O)OCC/C=C/CC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients