3-Hexenoic acid, methyl ester
PubChem CID: 5362782
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| Compound Synonyms | Methyl hex-3-enoate, Methyl (E)-hex-3-enoate, 13894-61-6, 2396-78-3, 3-Hexenoic acid, methyl ester, Methyl trans-3-hexenoate, METHYL 3-HEXENOATE, 3-Hexenoic acid, methyl ester, (E)-, 3-Hexenoic acid, methyl ester, (3E)-, Methyl (E)-3-hexenoate, Methyl 3-hexenoate, (3E)-, 7IP0T834PB, Methyl hydrosorbate, Honeyflor, Methyl (3E)-3-hexenoate, UNII-5B8F9YC2ZN, UNII-7IP0T834PB, FEMA No. 3364, EINECS 219-256-1, EINECS 237-662-7, Methyl(E)-hex-3-enoate, (3E)-methyl 3-hexenoate, (E)-methyl hex-3-enoate, 5B8F9YC2ZN, SCHEMBL872827, SCHEMBL872828, DTXSID20884723, METHYL (3E)-HEX-3-ENOATE, (E)-hex-3-enoic acid methyl ester, FEMA NO. 3364, E-, MFCD00672771, AKOS015951109, Methyl trans-3-hexenoate, >=97%, FG, DB-255154, NS00085190, D93382, Q27268358 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 105.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (E)-hex-3-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C7H12O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XEAIHUDTEINXFG-SNAWJCMRSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -0.704 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.218 |
| Compound Name | 3-Hexenoic acid, methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 128.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 128.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 128.169 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.3345601999999999 |
| Inchi | InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h4-5H,3,6H2,1-2H3/b5-4+ |
| Smiles | CC/C=C/CC(=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Echinops Grijsii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thlaspi Arvense (Plant) Rel Props:Source_db:cmaup_ingredients