Hex-3Z-enyl hex-3Z-enoate
PubChem CID: 6435882
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| Compound Synonyms | cis-3-Hexenyl cis-3-hexenoate, 61444-38-0, FEMA No. 3689, HEX-3Z-enyl HEX-3Z-enoate, KNS0IV43AT, (Z)-(Z)-Hex-3-en-1-yl hex-3-enoate, (3Z)-hex-3-en-1-yl (3Z)-hex-3-enoate, (Z)-Hex-3-enyl (Z)-hex-3-enoate, [(Z)-hex-3-enyl] (Z)-hex-3-enoate, 3-Hexenyl cis-3-hexenoate, cis-, 3-Hexenoic acid, 3-hexenyl ester, (Z,Z)-, EINECS 262-797-3, 3-Hexenyl (Z)-3-hexenoate, (Z)-, 3-Hexenoic acid, (3Z)-3-hexen-1-yl ester, (3Z)-, DTXSID40886441, EC 262-797-3, 3-HEXEN-1-YL-3-HEXENOATE,(Z,Z)-, CIS-3-HEXENYL CIS-3-HEXENOATE [FHFI], cis-3-Hexenoic acid cis-3-hexen-1-yl ester, UNII-KNS0IV43AT, MFCD00036652, (Z)-3-hexen-1-yl (Z)-3-hexenoate, 3Z-Hexenyl 3Z-Hexenoate, SCHEMBL890952, FEMA 3689, CHEBI:169312, DTXCID401025770, (Z)-3-Hexenyl (Z)-3-hexenoate, LMFA07010805, AKOS027382345, 3-Hexenyl ester(Z,Z)-3-Hexenoic acid, AS-62013, cis-3-Hexenoic Acid cis-3-Hexenyl Ester, (Z)-hex-3-en-1-yl (Z)-hex-3-enoate, (3Z)-3-hexenyl ester(3Z)-3-Hexenoic acid, CS-0454165, H0677, cis-3-Hexenyl cis-3-hexenoate, >=95%, FG, WE 6:1(3Z)/6:1(3Z), D90929, (3Z)-3-hexen-1-yl ester(3Z)-3-Hexenoic acid, WE(6:1(3Z)/6:1(3Z)), Q27282346 |
|---|---|
| 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 monoesters |
| Deep Smiles | CC/C=CCCOC=O)C/C=CCC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring ingredient |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 192.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(Z)-hex-3-enyl] (Z)-hex-3-enoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O2 |
| Inchi Key | UZJQQWFHPLYECS-SFECMWDFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | (3Z)-3-Hexen-1-yl ester(3Z)-3-hexenoic acid, (3Z)-3-Hexenyl ester(3Z)-3-hexenoic acid, (Z)-3-Hexenyl (Z)-3-hexenoate, (Z)-Hex-3-enyl (Z)-hex-3-enoate, 3-Hexenoic acid, (3Z)-3-hexen-1-yl ester, (3Z)-, 3-Hexenoic acid, (3Z)-3-hexenyl ester, (3Z)-, 3-Hexenoic acid, 3-hexenyl ester, (Z,Z)-, 3-Hexenyl (Z)-3-hexenoate, (Z)-, 3-Hexenyl cis-3-hexenoate, cis-, 3-Hexenyl ester(Z,Z)-3-hexenoic acid, cis-3-Hexenyl cis-3-hexenoate, FEMA 3689, cis-3-Hexenyl cis-3-hexenoic acid, (z)-3-hexenyl (z)-3-hexenoate |
| Esol Class | Soluble |
| Functional Groups | C/C=CC, COC(C)=O |
| Compound Name | Hex-3Z-enyl hex-3Z-enoate |
| Kingdom | Organic compounds |
| Exact Mass | 196.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 196.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5-8H,3-4,9-11H2,1-2H3/b7-5-,8-6- |
| Smiles | CC/C=C\CCOC(=O)C/C=C\CC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699407 - 2. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698515 - 3. Outgoing r'ship
FOUND_INto/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698515