Triacontanoic acid
PubChem CID: 10471
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| Compound Synonyms | TRIACONTANOIC ACID, Melissic acid, 506-50-3, n-Triacontanoic acid, 1-Triacontanoic acid, myricic acid, triacontoic acid, Triacontansaeure, HLT2OTQ105, CH3-[CH2]28-COOH, Melissic acid,synthetic, EINECS 208-042-3, MFCD00002813, NSC 53832, NSC-53832, C30:0, DTXSID7075052, CHEBI:31003, CH3-(CH2)28-COOH, TRIACONTANOICACID, UNII-HLT2OTQ105, Melissinsaure, Melissic acid A, nTriacontanoic acid, 1Triacontanoic acid, Melissic acid, >=98%, SCHEMBL133806, DTXCID2040864, HY-N8451, NSC53832, LMFA01010030, AKOS003367977, FA 30:0, AS-57048, FA(30:0), DB-257150, CS-0144272, M0595, NS00013844, T72541, Q420731, 0A718695-87D8-4BEA-B629-727FBD395462, 208-042-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydroxy fatty acids, Unsaturated fatty acids |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Fatty acyls |
| Description | Found in some plant waxes, e.g. cotton |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 353.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | triacontanoic acid |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 13.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H60O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VHOCUJPBKOZGJD-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.9666666666666668 |
| Logs | -7.198 |
| Rotatable Bond Count | 28.0 |
| State | Solid |
| Logd | 4.189 |
| Synonyms | 1-Triacontanoate, 1-Triacontanoic acid, CH3-[CH2]28-COOH, Melissate, Melissic acid, Melissic acid A, Melissic acid,synthetic, Myricate, Myricic acid, N-Triacontanoate, N-triacontanoic acid, Triacontansaeure, Triacontoate, Triacontoic acid, N-Triacontanoic acid, Melissate a, Triacontanoic acid, FA(30:0), 1-triacontanoic acid, melissic acid, n-triacontanoic acid, triacontanoic, triacontanoic acid, triacontanoic-acid |
| Substituent Name | Very long-chain 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 | Insoluble |
| Functional Groups | CC(=O)O |
| Compound Name | Triacontanoic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.459 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.459 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 452.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -10.066709600000001 |
| Inchi | InChI=1S/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32) |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Very long-chain fatty acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
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