Methyl malvalate
PubChem CID: 283632
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| Compound Synonyms | Methyl malvalate, 5026-66-4, Malvalic acid methyl ester, 1-Cyclopropene-1-heptanoic acid, 2-octyl-, methyl ester, Methyl 2-octylcyclopropene-1-heptanoate, 24Q1U8VL1G, methyl 7-(2-octylcyclopropen-1-yl)heptanoate, UNII-24Q1U8VL1G, DTXSID60198255, GYLXZHKHPYLEIF-UHFFFAOYSA-N, PD094720, Methyl 7-(2-octyl-1-cyclopropen-1-yl)heptanoate # |
|---|---|
| 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)CCCCCCC=O)OC |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CC1 |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 318.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 7-(2-octylcyclopropen-1-yl)heptanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H34O2 |
| Scaffold Graph Node Bond Level | C1=CC1 |
| Inchi Key | GYLXZHKHPYLEIF-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | methyl malvalate |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=C(C)C1, COC(C)=O |
| Compound Name | Methyl malvalate |
| 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/c1-3-4-5-6-7-10-13-17-16-18(17)14-11-8-9-12-15-19(20)21-2/h3-16H2,1-2H3 |
| Smiles | CCCCCCCCC1=C(C1)CCCCCCC(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Pachira Aquatica (Plant) Rel Props:Reference:ISBN:9788185042138