3-Methylpentyl 2-methylprop-2-enoate
PubChem CID: 18361659
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3-Methylamyl methacrylate, 3-Methylpentyl 2-methylprop-2-enoate, 113615-00-2, 2-Propenoic acid, 2-methyl-, 3-methylpentyl ester, 3-methylpentyl methacrylate, SCHEMBL1903309, DTXSID00593104, QKMOBSUDXQCKPG-UHFFFAOYSA-N, Q67879595 |
|---|---|
| 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 | CCCCCOC=O)C=C)C))))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 161.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylpentyl 2-methylprop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O2 |
| Inchi Key | QKMOBSUDXQCKPG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 3-methylamyl methacrylate |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(=O)OC |
| Compound Name | 3-Methylpentyl 2-methylprop-2-enoate |
| 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 | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H18O2/c1-5-9(4)6-7-12-10(11)8(2)3/h9H,2,5-7H2,1,3-4H3 |
| Smiles | CCC(C)CCOC(=O)C(=C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| 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