2-Hexenyl hexanoate, (2E)-
PubChem CID: 5352973
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| Compound Synonyms | trans-2-Hexenyl Hexanoate, 53398-86-0, (E)-2-Hexenyl hexanoate, trans-2-Hexenyl caproate, [(E)-hex-2-enyl] hexanoate, Hexanoic acid, 2-hexenyl ester, (E)-, 2-Hexenyl hexanoate, Hexanoic acid, (2E)-2-hexen-1-yl ester, Hexanoic acid, (2E)-2-hexenyl ester, 2-Hexenyl hexanoate, (2E)-, CF5RIO6PQE, (E)Hex-2-enyl hexanoate, (2E)-2-Hexenyl hexanoate, TRANS-2-HEXENYLHEXANOATE, EINECS 258-519-5, (E)-Hex-2-enyl hexanoate, trans-2-Hexenyl n-hexanoate, n-Caproic acid trans-2-hexen-1-yl ester, AI3-35968, FEMA NO. 3983, WE(6:1(2E)/6:0), DTXSID50886053, (E)-2-HEXENYL HEXANOATE [FHFI], ((E)-hex-2-enyl) hexanoate, UNII-CF5RIO6PQE, trans-2-Hexenyl caproate (hexanoate), MFCD00036551, Hex-trans-2-enyl hexanoate, (e)-2-hexenyl n-hexanoate, (E)-2-Hexenyl-N-hexanoate, SCHEMBL830241, SCHEMBL830242, DTXCID90909977, CHEBI:171834, 2-Hexenyl ester(E)-Hexanoic acid, Hexanoic Acid trans-2-Hexenyl Ester, LMFA07010587, BS-23868, DB-257133, NS00012579, D89323, Q27275429 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax diesters, Wax monoesters |
| Deep Smiles | CCCCCC=O)OC/C=C/CCC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Fatty acyls |
| Description | It is used as a food additive |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 162.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-hex-2-enyl] hexanoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22O2 |
| Inchi Key | UQPLEMTXCSYMEK-VQHVLOKHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| State | Liquid |
| Synonyms | (2E)-2-Hexenyl hexanoate, (E)-2-Hexenyl hexanoate, (E)-2-Hexenyl-n-hexanoate, (E)-Hex-2-enyl hexanoate, 2-Hexenyl ester(e)-hexanoic acid, Hexanoic acid, (2E)-2-hexen-1-yl ester, Hexanoic acid, (2E)-2-hexenyl ester, Hexanoic acid, 2-hexenyl ester, (E)-, trans-2-Hexenyl caproate, trans-2-Hexenyl hexanoate, trans-2-Hexenyl n-hexanoate, 2-Hexenyl hexanoic acid, (e)-2-Hexenyl hexanoate, (e)-2-Hexenyl-N-hexanoate, (e)-Hex-2-enyl hexanoate, trans-2-Hexenyl N-hexanoate, (e)-2-Hexenyl hexanoic acid, (e)-2-hexenyl caproate, (e)-2-hexenyl hexanoate |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, COC(C)=O |
| Compound Name | 2-Hexenyl hexanoate, (2E)- |
| Kingdom | Organic compounds |
| Exact Mass | 198.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 198.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3/b9-7+ |
| Smiles | CCCCCC(=O)OC/C=C/CCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1913