Methyl heptacosanoate
PubChem CID: 41517
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| Compound Synonyms | METHYL HEPTACOSANOATE, 55682-91-2, Heptacosanoic acid methyl ester, Heptacosanoic acid, methyl ester, DTXSID00204203, HEPTACOSANOICACIDMETHYLESTER, MFCD00057798, Methyl heptacosanoate #, Methyl heptacosanoate, >=99%, SCHEMBL3503035, DTXCID60126694, Heptacosanoic acid methyl ester, n-, AKOS015903264, HY-W127513, DB-230506, CS-0185741, 81C7B9DB-5995-4F52-AAB0-484C04D6500B |
|---|---|
| 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 | Hydroxy fatty acids |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCC=O)OC |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl heptacosanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 13.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H56O2 |
| Inchi Key | SCVPLVIKFSVDDH-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 26.0 |
| Synonyms | methyl heptacosanoate |
| Esol Class | Poorly soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Methyl heptacosanoate |
| Exact Mass | 424.428 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.428 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 424.7 |
| 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 |
| Inchi | InChI=1S/C28H56O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30-2/h3-27H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1487