Hex-3-enyl benzoate
PubChem CID: 5352601
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| Compound Synonyms | Hex-3-enyl benzoate, 72200-74-9, [(E)-hex-3-enyl] benzoate, 3-Hexen-1-ol,1-benzoate, 3-Hexen-1-ol, benzoate, 75019-52-2, (3E)-HEX-3-EN-1-YL BENZOATE, 3-hexenyl benzoate, EINECS 276-454-0, (Z)-3-Hexenylbenzoate, (E)-3-Hexenyl benzoate, 3-Hexenyl benzoate,(E), (E)-hex-3-enyl benzoate, SCHEMBL130435, SCHEMBL1771682, DTXSID60273930, BCOXBEHFBZOJJZ-ONEGZZNKSA-N, BCOXBEHFBZOJJZ-UHFFFAOYSA-N, AKOS015888315, LS-14216, Q67879915 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | CC/C=C/CCOC=O)cccccc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | (z)-3-hexenylbenzoate is a member of the class of compounds known as benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid (z)-3-hexenylbenzoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (z)-3-hexenylbenzoate can be found in safflower, which makes (z)-3-hexenylbenzoate a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 203.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-hex-3-enyl] benzoate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.0 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H16O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BCOXBEHFBZOJJZ-ONEGZZNKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3076923076923077 |
| Logs | -4.619 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.948 |
| Synonyms | (E)-3-Hexenyl benzoate, (E)-hex-3-enyl benzoate, (Z)-3-Hexenyl benzoate, 3-(Z)-Hexenyl benzoate, 3-Hexen-1-ol, benzoate, 3-Hexenyl benzoate, Hex-3-enyl benzoate, Hex-3-enyl benzoic acid, (Z)-3-Hexenylbenzoic acid, 3-hexenyl benzoate |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, cC(=O)OC |
| Compound Name | Hex-3-enyl benzoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 204.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 204.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.5516678 |
| Inchi | InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3+ |
| Smiles | CC/C=C/CCOC(=O)C1=CC=CC=C1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoic acid esters |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Mearnsii (Plant) Rel Props:Reference:https://doi.org/10.1080/14786419.2014.983504 - 2. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Jasminum Sambac (Plant) Rel Props:Reference:ISBN:9770972795006 - 5. Outgoing r'ship
FOUND_INto/from Nepeta Cataria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698195 - 6. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644112 - 7. Outgoing r'ship
FOUND_INto/from Uvaria Narum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699463