(E)-hex-4-en-2-ol
PubChem CID: 12577074
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| Compound Synonyms | (E)-hex-4-en-2-ol, methyl-3-penten-1-ol, (4E)-4-hexen-2-ol, SCHEMBL711772, CKWLIPZHAXWCLG-ONEGZZNKSA-N, AKOS006285674 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 7.0 |
| Description | Hept-4-en-2-ol is soluble (in water) and an extremely weak acidic compound (based on its pKa). Hept-4-en-2-ol can be found in corn, which makes hept-4-en-2-ol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 57.2 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-hex-4-en-2-ol |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Xlogp | 1.3 |
| Superclass | Organic oxygen compounds |
| Subclass | Alcohols and polyols |
| Molecular Formula | C6H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKWLIPZHAXWCLG-ONEGZZNKSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 2.0 |
| Synonyms | (4E)-4-hexen-2-ol |
| Compound Name | (E)-hex-4-en-2-ol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 100.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 100.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 100.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -1.1542982 |
| Inchi | InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-4,6-7H,5H2,1-2H3/b4-3+ |
| Smiles | C/C=C/CC(C)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Secondary alcohols |
- 1. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all