Methyl nonadecan-1-oate
PubChem CID: 15610
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| Compound Synonyms | METHYL NONADECANOATE, 1731-94-8, Methyl nonadecan-1-oate, Nonadecanoic acid, methyl ester, Nonadecanoic acid methyl ester, n-Nonadecanoic acid methyl ester, 67FQ8VV2L3, EINECS 217-056-9, MFCD00009011, Nonadecanoic acid-methyl ester, AI3-36454, CHEBI:87758, DTXSID40169524, methylnonadecanoate, Methyl Nonadecanoate (>99.5%), UNII-67FQ8VV2L3, Methyl nonadecan1oate, SCHEMBL109331, DTXCID2092015, BAA73194, Methyl nonadecanoate, >=98% (GC), s5833, AKOS015903908, CS-W004262, HY-W004262, Methyl nonadecanoate, analytical standard, DB-043929, N0460, NS00025677, H10860, Methyl nonadecanoate, puriss., >=98.5% (GC), Q27159902, A25CCD7A-EA11-4124-B88C-A168A5582F47, 217-056-9 |
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| 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 | CCCCCCCCCCCCCCCCCCC=O)OC |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 226.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl nonadecanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H40O2 |
| Inchi Key | BDXAHSJUDUZLDU-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 18.0 |
| Synonyms | methyl nonacosanoate, methyl nonadecanoate, nonadecanoic acid methyl ester |
| Esol Class | Poorly soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Methyl nonadecan-1-oate |
| Exact Mass | 312.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.303 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 312.5 |
| 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/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-2/h3-19H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCCCC(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Petiveria Alliacea (Plant) Rel Props:Reference:ISBN:9788172362461 - 2. Outgoing r'ship
FOUND_INto/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1487