6-Octadecynoic acid, methyl ester
PubChem CID: 556781
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| Compound Synonyms | 6-Octadecynoic acid, methyl ester, Methyl 6-octadecynoate, 2777-64-2, Methyl 6-octadecynoxylate, CHEMBL454842, SCHEMBL10403786, DTXSID80339522, BQMKDXICMFVULI-UHFFFAOYSA-N |
|---|---|
| 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 | Hydrocarbons |
| Deep Smiles | CCCCCCCCCCCC#CCCCCC=O)OC |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 295.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl octadec-6-ynoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H34O2 |
| Inchi Key | BQMKDXICMFVULI-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | methyl octadec-6-ynoate |
| Esol Class | Moderately soluble |
| Functional Groups | CC#CC, COC(C)=O |
| Compound Name | 6-Octadecynoic acid, methyl ester |
| Exact Mass | 294.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 294.5 |
| Gi Absorption | True |
| 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/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-12,15-18H2,1-2H3 |
| Smiles | CCCCCCCCCCCC#CCCCCC(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Jasminum Sambac (Plant) Rel Props:Reference:ISBN:9788172361150