2-Buten-1-ol, 2-methyl-, 1-acetate, (2E)-
PubChem CID: 6436502
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Tiglyl acetate, 2-Buten-1-ol, 2-methyl-, acetate, (2E)-, 19248-94-3, [(E)-2-methylbut-2-enyl] acetate, EINECS 242-916-5, 2-Buten-1-ol, 2-methyl-, 1-acetate, (2E)-, 2-methyl-2-butenyl acetate, DTXSID601271496, (E)-2-Methyl-2-butenyl acetate, SCHEMBL2149292, 2-Methylbut-2-en-1-yl acetate, DTXCID201702083, 2-Buten-1-ol, 2-methyl-, acetate, 2-Buten-1-ol, 2-methyl-, 1-acetate, NS00049027 |
|---|---|
| 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)C))))C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 125.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-2-methylbut-2-enyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12O2 |
| Inchi Key | LYFIKZOWBKYNSE-GQCTYLIASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2-methyl-2-butenyl acetate |
| Esol Class | Very soluble |
| Functional Groups | C/C=C(/C)C, COC(C)=O |
| Compound Name | 2-Buten-1-ol, 2-methyl-, 1-acetate, (2E)- |
| Exact Mass | 128.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 128.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 128.169 |
| 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/C7H12O2/c1-4-6(2)5-9-7(3)8/h4H,5H2,1-3H3/b6-4+ |
| Smiles | C/C=C(\C)/COC(=O)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