(E)-2-Methyl-2-butenyl isobutyrate
PubChem CID: 91691590
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| Compound Synonyms | (E)-2-Methyl-2-butenyl isobutyrate, LHTYVXHADNEJSK-VMPITWQZSA-N, (E)-2-Methylbut-2-en-1-yl isobutyrate, Q67880214, Propanoic acid, 2-methyl-, (2E)-2-methyl-2-butenyl ester, Propanoic acid, 2-methyl-, (2E)-2-methyl-2-buten-1-yl ester, Propanoic acid, 2-methyl-, 2-methyl-2-butenyl ester, (E)- |
|---|---|
| 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=C/COC=O)CC)C)))))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 157.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-2-methylbut-2-enyl] 2-methylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O2 |
| Inchi Key | LHTYVXHADNEJSK-VMPITWQZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (e)-2-methyl-2-butenyl isobutyrate |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, COC(C)=O |
| Compound Name | (E)-2-Methyl-2-butenyl isobutyrate |
| Exact Mass | 156.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 156.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 156.22 |
| 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/C9H16O2/c1-5-8(4)6-11-9(10)7(2)3/h5,7H,6H2,1-4H3/b8-5+ |
| Smiles | C/C=C(\C)/COC(=O)C(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
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712073