2-Hexadecenoic Acid
PubChem CID: 5282743
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| Compound Synonyms | 2-hexadecenoic acid, 629-56-1, (E)-hexadec-2-enoic acid, Gaidic acid, trans-hexadec-2-enoic acid, 929-79-3, trans-2-Hexadecenoic acid, 2-palmitoleic acid, 25447-95-4, (2E)-hexadec-2-enoic acid, 2t-Hexadecenoic acid, (2E)-2-Hexadecenoic acid, Trans-Hexa-dec-2-enoic acid, Delta2-trans-Hexadecenoic Acid, CHEMBL4285532, (E)-2-hexadecenoic acid, C16:1n-14, Caswell No. 481, 2-trans-hexadecenoic acid, ?2-trans-Hexadecenoic Acid, DTXSID001347916, MFCD00045907, EPA Pesticide Chemical Code 045401, t-2-hexadecenoic acid, (2E)-hexadecenoic acid, SCHEMBL189080, (2E)-2-Hexadecenoic acid #, DTXCID6037304, 2-Hexadecenoic acid, AldrichCPR, CHEBI:37252, trans-Delta(2)-hexadecenoic acid, DTXSID201312626, BCP14571, BDBM50466176, LMFA01030054, t-16:1D2, AKOS015839097, HY-131306B, AS-58805, CS-0168998, H0428, NS00096515, C16116, Q27117081, 10B54E76-29DB-4830-BC82-772EB20A8FEB, 679-899-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Unsaturated fatty acids |
| Deep Smiles | CCCCCCCCCCCCC/C=C/C=O)O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Fatty acyls |
| Description | Trans-hexa-dec-2-enoic acid, also known as hexadecenoic acid, (E)-isomer or (2e)-hexadecenoic acid, is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Thus, trans-hexa-dec-2-enoic acid is considered to be a fatty acid lipid molecule. Trans-hexa-dec-2-enoic acid is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Trans-hexa-dec-2-enoic acid can be found in caraway, which makes trans-hexa-dec-2-enoic acid a potential biomarker for the consumption of this food product. Trans-hexa-dec-2-enoic acid exists in all eukaryotes, ranging from yeast to humans. In humans, trans-hexa-dec-2-enoic acid is involved in the fatty acid biosynthesis. |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 209.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Enzyme Uniprot Id | P49327 |
| Uniprot Id | P49327, O42275, P81908, Q99436 |
| Iupac Name | (E)-hexadec-2-enoic acid |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZVRMGCSSSYZGSM-CCEZHUSRSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8125 |
| Logs | -4.729 |
| Rotatable Bond Count | 13.0 |
| State | Solid |
| Logd | 3.283 |
| Synonyms | (2e)-Hexadecenoate, (2e)-Hexadecenoic acid, (e)-2-Hexadecenoate, (e)-2-Hexadecenoic acid, 2-Palmitoleate, 2-Palmitoleic acid, 2-trans-Hexadecenoate, 2-trans-Hexadecenoic acid, Gaidate, Gaidic acid, t-16:1D2, t-2-Hexadecenoate, t-2-Hexadecenoic acid, trans-2-Hexadecenoate, trans-2-Hexadecenoic acid, trans-delta(2)-Hexadecenoate, trans-Delta(2)-Hexadecenoic acid, trans-Hexadec-2-enoate, trans-Hexadec-2-enoic acid, trans-δ(2)-hexadecenoate, trans-δ(2)-hexadecenoic acid, trans-Hexa-dec-2-enoate, (2E)-Hexadecenoic acid, (2E)-Hexadecenoate, Hexadecenoic acid, (e)-isomer, cis-Hexadecenoic acid, Hexadecenoic acid, Hexadecenoic acid, (Z)-isomer, trans-Hexadecenoic acid, hexadecenoic, hexadecenoic acid |
| Substituent Name | Long-chain fatty acid, Unsaturated fatty acid, Straight chain fatty acid, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C(=O)O |
| Compound Name | 2-Hexadecenoic Acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 254.41 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.9693667999999995 |
| Inchi | InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)/b15-14+ |
| Smiles | CCCCCCCCCCCCC/C=C/C(=O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Long-chain fatty acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
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