2-Butenoic acid, 2-methyl-, 3-methylbutyl ester, (2E)-
PubChem CID: 5463682
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| Compound Synonyms | Isoamyl tiglate, 41519-18-0, 3-methylbutyl (E)-2-methylbut-2-enoate, EINECS 255-423-5, 2-Butenoic acid, 2-methyl-, 3-methylbutyl ester, (2E)-, AI3-33798, 2-Butenoic acid, 2-methyl-, 3-methylbutyl ester, (E)-, DTXSID40885838, (E)-3-Methylbutyl 2-methyl-2-butenoate, i-amyltiglate, 3-methylbutyl (2Z)-2-methylbut-2-enoate, Isoamyl tiglate, >=97%, SCHEMBL872903, SCHEMBL3507005, DTXCID80909582, NS00127120, Q63396439 |
|---|---|
| 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 | C/C=C/C=O)OCCCC)C))))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 169.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbutyl (E)-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 | ZARFDQHJMNVNLE-WEVVVXLNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | isoamyl tiglate |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC |
| Compound Name | 2-Butenoic acid, 2-methyl-, 3-methylbutyl ester, (2E)- |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H18O2/c1-5-9(4)10(11)12-7-6-8(2)3/h5,8H,6-7H2,1-4H3/b9-5+ |
| Smiles | C/C=C(\C)/C(=O)OCCC(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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