2-Methylbutyl 2-methylisocrotonate
PubChem CID: 6427119
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| Compound Synonyms | 2-Methylbutyl angelate, 61692-77-1, 2-methylbutyl (Z)-2-methylbut-2-enoate, EINECS 262-900-1, 2-METHYLBUTYL 2-METHYLISOCROTONATE, 2-Methylbutyl 2-methyl-2-butenoate (Z)-, DTXSID701314184, 2-Butenoic acid, 2-methyl-, 2-methylbutyl ester, (Z)-, 5EEX7GN7AL, Butyl angelate 2-methyl-1-, SCHEMBL10605319, DTXCID301743995, 2-Methylbutyl(E)-(+)-2-methylisocrotonate, 2-Methylbutyl(E)-(-)-2-methylisocrotonate, DB-314160, 2-Methylbutyl 2-methyl-2-butenoate, (Z)-, 2-Butenoic acid, 2-methyl-, 2-methylbutyl ester, (2Z)-, 262-900-1, 262-903-8 |
|---|---|
| Ghose Rule | True |
| 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 | CCCCOC=O)/C=CC))/C)))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 171.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylbutyl (Z)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O2 |
| Inchi Key | DEJJNOHKWLTTKE-TWGQIWQCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2-methylbutyl angelate, 2-metylbutyl angelate |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C(=O)OC |
| Compound Name | 2-Methylbutyl 2-methylisocrotonate |
| Exact Mass | 170.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 170.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H18O2/c1-5-8(3)7-12-10(11)9(4)6-2/h6,8H,5,7H2,1-4H3/b9-6- |
| Smiles | CCC(C)COC(=O)/C(=C\C)/C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
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