3-Hexenyl 2-meth-ylbutanoate
PubChem CID: 6165108
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| Compound Synonyms | 10094-41-4, 3-hexenyl 2-meth-ylbutanoate, SCHEMBL309639, SCHEMBL2639723, JKKGTSUICJWEKB-VOTSOKGWSA-N, AKOS015903187, (E)-hex-3-en-1-yl 2-methylbutanoate, LS-14011 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 161.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-hex-3-enyl] 2-methylbutanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Xlogp | 3.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Molecular Formula | C11H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JKKGTSUICJWEKB-VOTSOKGWSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -3.553 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.386 |
| Synonyms | 3-Hexenyl 2-methylbutyric acid, 3-Hexenyl 2-methylbutanoate, Butanoic acid, 2-methyl-, 3-hexen-1-yl ester, Butanoic acid, 2-methyl-, 3-hexenyl ester, Butyric acid, 2-methyl-, 3-hexenyl ester, Hex-3-enyl 2-methylbutanoate, Hex-3-enyl 2-methylbutyrate, Heptanoic acid, hexyl ester, Hexyl heptanoic acid |
| Compound Name | 3-Hexenyl 2-meth-ylbutanoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 184.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 184.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -2.5932298 |
| Inchi | InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+ |
| Smiles | CC/C=C/CCOC(=O)C(C)CC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Fatty acid esters |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients