Butyl (2E)-2-hexenoate
PubChem CID: 5370502
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| Compound Synonyms | Butyl (2E)-2-hexenoate, butyl (E)-hex-2-enoate, (E)-2-Hexenoic acid butyl ester, 54411-16-4, 2-Hexenoic acid, butyl ester, (E)-, Butyl (E)-2-hexenoate, Butyl trans-hex-2-enoate, butyl-(e)-hex-2-enoate, SCHEMBL6661633, OPVSKLFHWQRZKR-BQYQJAHWSA-N, DB-310158 |
|---|---|
| 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 | CCCCOC=O)/C=C/CCC |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 139.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | butyl (E)-hex-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OPVSKLFHWQRZKR-BQYQJAHWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Logs | -3.143 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.235 |
| Synonyms | butyl (e)-2-hexenoate |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C(=O)OC |
| Compound Name | Butyl (2E)-2-hexenoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 170.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 170.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.4243623999999997 |
| Inchi | InChI=1S/C10H18O2/c1-3-5-7-8-10(11)12-9-6-4-2/h7-8H,3-6,9H2,1-2H3/b8-7+ |
| Smiles | CCCCOC(=O)/C=C/CCC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701025 - 2. Outgoing r'ship
FOUND_INto/from Uncaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all