2-Hexenoic acid
PubChem CID: 14486
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| Compound Synonyms | 2-HEXENOIC ACID, 1191-04-4, hex-2-enoic acid, (2Z)-2-hexenoic acid, 2-hexenic acid, ?-PROPYL ACRYLIC ACID, DTXSID5061588, NIONDZDPPYHYKY-UHFFFAOYSA-N, BCP23189, AKOS025243617, NS00021551 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 8.0 |
| Description | Hexenoic acid, also known as a,b-hexenoate or alpha,beta-hexenoic acid, is a member of the class of compounds known as medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Hexenoic acid is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Hexenoic acid can be found in tea, which makes hexenoic acid a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 94.7 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hex-2-enoic acid |
| Nih Violation | False |
| Class | Fatty Acyls |
| Xlogp | 1.6 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C6H10O2 |
| Inchi Key | NIONDZDPPYHYKY-UHFFFAOYSA-N |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2-Hexenoic acids, alpha,beta-Hexenoic acid, Alpha.beta-hexensaeure, beta-Propylacrylic acid, C6:1, N-4, Hex-2-enoic acids, Hex-2-ensaeure, a,b-Hexenoate, a,b-Hexenoic acid, alpha,beta-Hexenoate, Α,β-hexenoate, Α,β-hexenoic acid, b-Propylacrylate, b-Propylacrylic acid, beta-Propylacrylate, Β-propylacrylate, Β-propylacrylic acid, 2-Hexenoate, Hexenoate |
| Compound Name | 2-Hexenoic acid |
| Kingdom | Organic compounds |
| Exact Mass | 114.068 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 114.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 114.14 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Inchi | InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8) |
| Smiles | CCCC=CC(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Medium-chain fatty acids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all