Methyl alpha-eleostearate
PubChem CID: 21718552
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| Compound Synonyms | Methyl alpha-eleostearate, 4175-47-7, Methyl eleostearate, UNII-488JU9AX5I, 488JU9AX5I, METHYL (9Z,11E,13E)-OCTADECA-9,11,13-TRIENOATE, 9,11,13-Octadecatrienoic acid, methyl ester, (9Z,11E,13E)-, Methyl .alpha.-eleostearate, 9(Z),11(E),13(E)-Octadecatrienoic acid methyl ester, DTXSID70895804, ELEOSTEARIC ACID, METHYL ESTER, METHYL 9-CIS,11,13-TRANS-OCTADECATRIENOATE, alpha-ESA methyl ester, SCHEMBL16869366, CHEBI:193215, KOJYENXGDXRGDK-ZUGARUELSA-N, DTXCID401325310, HMS3650A18, AKOS040755504, PD019924, DB-255270, HY-141553, Methyl 9(Z),11(E),13(E)-Octadecatrienoate, 9Z,11E,13E-Octadecatrienoic Acid methyl ester, SR-01000946261, SR-01000946261-1, Q27259120, Methyl 9.cis.,11.trans.t,13.trans.-octadecatrienoate, cis,trans,trans-octadeca-9,11,13-trienoic acid methyl ester |
|---|---|
| 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 | Unsaturated fatty acids |
| Deep Smiles | CCCC/C=C/C=C/C=CCCCCCCCC=O)OC |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Lineolic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 314.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (9Z,11E,13E)-octadeca-9,11,13-trienoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H32O2 |
| Inchi Key | KOJYENXGDXRGDK-ZUGARUELSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | methyl alpha-eleostearate |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=CC=CC=CC, COC(C)=O |
| Compound Name | Methyl alpha-eleostearate |
| Exact Mass | 292.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 292.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h6-11H,3-5,12-18H2,1-2H3/b7-6+,9-8+,11-10- |
| Smiles | CCCC/C=C/C=C/C=C\CCCCCCCC(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
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