2-Dodecenoic acid
PubChem CID: 5282729
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| Compound Synonyms | Dodec-2-enoic acid, (E)-dodec-2-enoic acid, trans-2-Dodecenoic acid, 32466-54-9, 2-Dodecenoic acid, 4412-16-2, (2E)-dodec-2-enoic acid, (2E)-2-Dodecenoic acid, Dodecenoic acid, 2-Dodecensaeure, trans-dodec-2-enoic acid, Dodec-2-ensaeure, 2E-Lauroleic acid, 2E-Dodecenoic acid, EINECS 224-569-1, 1289-45-8, CHEBI:38371, NSC 59856, C12:1n-10, (2Z)-2-Dodecenoic acid, (E)-2-dodecenoic acid, DTXSID80871073, 2t-Dodecensaeure, Dodec-2-enoicacid, MFCD00045906, Dodecen-(2t)-saeure, trans-2-lauroleic acid, 12:1, n-10 trans, C12:1, n-10 trans, CHEMBL4281333, CHEBI:37162, DTXCID80818746, DTXSID401343611, LMFA01030788, AKOS008105134, AS-57983, WS-00320, AI3-11152, C12:1, CS-0152270, D5660, EN300-65552, EN300-365600, G77635, W16764, Q27117056, Q27117632, Z336127680, 224-569-1, 3X1, 836-106-6 |
|---|---|
| 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 | CCCCCCCCC/C=C/C=O)O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Fatty acyls |
| Description | In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. trans-Dodec-2-enoic acid is an intermediate in fatty acid biosynthesis. Specifically, trans-Dodec-2-enoic acid is converted from (R)-3-Hydroxydodecanoic acid via two enzymes, fatty-acid Synthase and 3-Hydroxypalmitoyl- [acyl-carrier-protein] dehydratase (EC: 2.3.1.85 and EC: 4.2.1.61) [HMDB] |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 162.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Enzyme Uniprot Id | P49327 |
| Uniprot Id | O42275, P81908, Q99436 |
| Iupac Name | (E)-dodec-2-enoic acid |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PAWGRNGPMLVJQH-ZHACJKMWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | -3.378 |
| Rotatable Bond Count | 9.0 |
| State | Solid |
| Logd | 2.474 |
| Synonyms | (e)-2-Dodecenoate, (e)-2-Dodecenoic acid, 12:1, N-10 trans, 2-Lauroleate, 2-Lauroleic acid, 2t-Dodecensaeure, C12:1, N-10 trans, Dodecen-(2t)-saeure, trans-2-Lauroleate, trans-2-Lauroleic acid, trans-Dodec-2-enoate, (e)-2-dodecenoic acid, 2-dodecenoic acid, 2-dodecenoic-acid, dodec-2-enoic acid, dodecenoic acid, trans-2-dodecenoic acid |
| Substituent Name | Medium-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 | Soluble |
| Functional Groups | C/C=C/C(=O)O |
| Compound Name | 2-Dodecenoic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 198.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 198.3 |
| 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 | -3.5246971999999994 |
| Inchi | InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10+ |
| Smiles | CCCCCCCCC/C=C/C(=O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Areca Catechu (Plant) Rel Props:Reference:ISBN:9788172362140 - 3. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1470943 - 4. Outgoing r'ship
FOUND_INto/from Dolichos Lablab (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Eryngium Foetidum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 6. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700625