n-Propyl pivalate
PubChem CID: 138418
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Propyl pivalate, propyl 2,2-dimethylpropanoate, 5129-35-1, Pivalic acid propyl ester, n-Propyl pivalate, Propanoic acid, 2,2-dimethyl-, propyl ester, DTXSID20199283, propyl2,2-dimethylpropanoate, SCHEMBL204763, DTXCID50121774, QMKUYPGVVVLYSR-UHFFFAOYSA-N, AKOS008132166, Propyl 2,2-dimethylpropanoate, AldrichCPR, EN300-65485, G41202, 834-927-4 |
|---|---|
| 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 | CCCOC=O)CC)C)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 111.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propyl 2,2-dimethylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O2 |
| Inchi Key | QMKUYPGVVVLYSR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | propyl 2,2-dimethylpropanoate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | n-Propyl pivalate |
| Exact Mass | 144.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 144.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 144.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H16O2/c1-5-6-10-7(9)8(2,3)4/h5-6H2,1-4H3 |
| Smiles | CCCOC(=O)C(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 Humulus Lupulus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730040407