(1-Hydroxy-2,4,4-trimethylpentan-3-yl) 2-methylpropanoate
PubChem CID: 156477
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| Compound Synonyms | 74367-33-2, (1-hydroxy-2,4,4-trimethylpentan-3-yl) 2-methylpropanoate, Propanoic acid, 2-methyl-, 2,2-dimethyl-1-(2-hydroxy-1-methylethyl)propyl ester, 2-methylpropanoic acid-2,2-dimethyl-1-(2-hydroxy-1-methylethyl)-propyl ester, SCHEMBL26656711, DTXSID40868303, CHEBI:145717, YXISVHDWGVMPGJ-UHFFFAOYSA-N, DS-015927, NS00076569, (1-Hydroxy-2,4,4-trimethylpentan-3-yl)2-methylpropanoate, 1-hydroxy-2,4,4-trimethylpentan-3-yl 2-methylpropanoate, 1-(2-Hydroxy-1-methylethyl)-2,2-dimethylpropyl 2-methylpropanoate, Propanoic acid,2-methyl-, 1-(2-hydroxy-1-methylethyl)-2,2-dimethylpropyl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | OCCCCC)C)C))OC=O)CC)C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 203.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1-hydroxy-2,4,4-trimethylpentan-3-yl) 2-methylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H24O3 |
| Inchi Key | YXISVHDWGVMPGJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 2-methylpropanoic acid 2,2-dimethyl-1-(2-hydroxy-1-methylethyl) propyl ester |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | (1-Hydroxy-2,4,4-trimethylpentan-3-yl) 2-methylpropanoate |
| Exact Mass | 216.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 216.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H24O3/c1-8(2)11(14)15-10(9(3)7-13)12(4,5)6/h8-10,13H,7H2,1-6H3 |
| Smiles | CC(C)C(=O)OC(C(C)CO)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 Ceratophyllum Demersum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1588 - 2. Outgoing r'ship
FOUND_INto/from Vallisneria Spiralis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1588