Methyl sterculate
PubChem CID: 115261
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| Compound Synonyms | Methyl sterculate, 3220-60-8, Methyl 8-(2-octylcycloprop-1-en-1-yl)octanoate, Sterculic acid methyl ester, Methyl 2-octylcyclopropene-1-octanoate, methyl 8-(2-octylcyclopropen-1-yl)octanoate, 1-Cyclopropene-1-octanoic acid, 2-octyl-, methyl ester, CCRIS 677, 2-Octyl-1-cyclopropene-1-octanoic acid methyl ester, SCHEMBL17364256, DTXSID80873118, CMRNMZJAUFXOQF-UHFFFAOYSA-N, BCP02499, AKOS015843129, DB-002804, HY-133002, methyl8-(2-octylcycloprop-1-enyl)octanoate, CS-0109192, methyl 8-(2-octylcycloprop-1-enyl)octanoate, Methyl8-(2-octylcycloprop-1-en-1-yl)octanoate, Methyl 8-(2-octyl-1-cyclopropen-1-yl)octanoate #, Methyl cis-9,10-Methyleneoctadecenoate (Sterculic), Methyl 8-(2-octylcycloprop-1-en-1-yl)octanoate, Sterculic acid methyl ester, MeSter |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Np Classifier Class | Carbocyclic fatty acids |
| Deep Smiles | CCCCCCCCC=CC3)CCCCCCCC=O)OC |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CC1 |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 331.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 8-(2-octylcyclopropen-1-yl)octanoate |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H36O2 |
| Scaffold Graph Node Bond Level | C1=CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CMRNMZJAUFXOQF-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.85 |
| Logs | -6.141 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.728 |
| Synonyms | Methyl sterculic acid, Sterculic acid methyl ester, Methyl 8-(2-octylcycloprop-1-en-1-yl)octanoic acid, methyl sterculate |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=C(C)C1, COC(C)=O |
| Compound Name | Methyl sterculate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 308.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.0878372 |
| Inchi | InChI=1S/C20H36O2/c1-3-4-5-6-8-11-14-18-17-19(18)15-12-9-7-10-13-16-20(21)22-2/h3-17H2,1-2H3 |
| Smiles | CCCCCCCCC1=C(C1)CCCCCCCC(=O)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Fatty acid methyl esters |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pachira Aquatica (Plant) Rel Props:Reference:ISBN:9788185042138