2-Methylallyl 2-methylisocrotonate
PubChem CID: 6437425
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| Compound Synonyms | 2-Methylallyl 2-methylisocrotonate, 61692-78-2, Methallyl angelate, AR22RQ3NLX, 2-Butenoic acid, 2-methyl-, 2-methyl-2-propenyl ester, (Z)-, 2-Methyl-2-propenyl angelate, 2-Butenoic acid, 2-methyl-, 2-methyl-2-propenyl ester, (2Z)-, 2-Butenoic acid, 2-methyl-, 2-methyl-2-propen-1-yl ester, (2Z)-, 2-methylprop-2-enyl (Z)-2-methylbut-2-enoate, EINECS 262-901-7, UNII-AR22RQ3NLX, SCHEMBL4894530, DTXSID20110054, DB-314154, NS00012844, 2-methyl-2-propenyl (z)-2-methyl-2-butenoate, 2-Methyl-2-propen-1-yl (2Z)-2-methyl-2-butenoate, 262-901-7 |
|---|---|
| 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 | Wax monoesters |
| Deep Smiles | C/C=CC=O)OCC=C)C)))))/C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 190.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylprop-2-enyl (Z)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14O2 |
| Inchi Key | PNRCWIZNCBKLMH-YVMONPNESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 2-methyl-2-propenyl angelate |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, C=C(C)C |
| Compound Name | 2-Methylallyl 2-methylisocrotonate |
| Exact Mass | 154.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 154.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H14O2/c1-5-8(4)9(10)11-6-7(2)3/h5H,2,6H2,1,3-4H3/b8-5- |
| Smiles | C/C=C(/C)\C(=O)OCC(=C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
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