Methyl behenate
PubChem CID: 13584
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| Compound Synonyms | Methyl behenate, Methyl docosanoate, 929-77-1, Docosanoic acid, methyl ester, Behenic acid methyl ester, Docosanoic acid methyl ester, BEHENIC ACID, METHYL ESTER, HSDB 2724, EINECS 213-207-8, NSC 158426, AI3-36456, 04KBO9R771, MFCD00009347, NSC-158426, Docosanoic acid-methyl ester, DTXSID6029206, DOCOSANOIC ACID,METHYL ESTER, BEHENIC ACID METHYL ESTER [MI], BEHENIC ACID, METHYL ESTER [HSDB], Kemester 9022, Benenic acid methyl ester, UNII-04KBO9R771, Behenic Methyl Ester, C22 FAME, SCHEMBL24669, n-Docosanoic acid methyl ester, METHYL BEHENATE [INCI], DTXCID709206, CHEBI:143586, AAA92977, Methyl behenate, analytical standard, NSC158426, AKOS015851589, CS-W009798, HY-W009082, Docosanoic acid methyl ester (FAME MIX), DB-057352, B1241, B1748, Methyl behenate, >=98.5% (capillary GC), NS00013851, D88853, Q27247655, C444918B-ABDE-4650-8507-DA7E3AAC54EB, 213-207-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCCC=O)OC |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 263.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl docosanoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 11.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H46O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QSQLTHHMFHEFIY-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9565217391304348 |
| Logs | -7.197 |
| Rotatable Bond Count | 21.0 |
| Logd | 4.558 |
| Synonyms | docosanoic acid, methyl ester, methyl behenate, methyl behenic acid, methyl docosanoate |
| Esol Class | Poorly soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Methyl behenate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 354.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.0786378 |
| Inchi | InChI=1S/C23H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h3-22H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCC(=O)OC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty esters |
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