3-Hydroxy-2,4,4-trimethylpentyl 2-methylpropanoate
PubChem CID: 551387
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| Compound Synonyms | 74367-34-3, Propanoic acid, 2-methyl-, 3-hydroxy-2,4,4-trimethylpentyl ester, 3-Hydroxy-2,4,4-trimethylpentyl 2-methylpropanoate, (3-hydroxy-2,4,4-trimethylpentyl) 2-methylpropanoate, CHEBI:145718, DTXSID70881202, 2,4,4-Trimethyl-1,3-pentanediol 1-isobutyrate, 2-methylpropanoic acid 3-hydroxy-2,4,4-trimethylpentyl ester, PROPANOICACID,2-METHYL-,3-HYDROX, SCHEMBL4671992, 3-Hydroxy-2,2,4-trimethylpentyl ester of isobutanoic acid, DTXCID401022483, 3-Hydroxy-2,4,4-trimethylpentyl isobutyrate, NS00076570, 3-HYDROXY-2,4,4-TRIMETHYLPENTYL-2-METHYLPROPANOATE, Propanoic acid,2-methyl-, 3-hydroxy-2,4,4-trimethylpentyl 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 | CCCCC)C)C))O))COC=O)CC)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 | (3-hydroxy-2,4,4-trimethylpentyl) 2-methylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H24O3 |
| Inchi Key | WXFRFCWHHBELIH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 2-methylpropanoic acid 3-hydroxy-2,4,4-trimethylpentyl ester, propanoic acid, 2-methyl-, 3-hydroxy-2,4,4-trimethylpentyl ester |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | 3-Hydroxy-2,4,4-trimethylpentyl 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)15-7-9(3)10(13)12(4,5)6/h8-10,13H,7H2,1-6H3 |
| Smiles | CC(C)C(=O)OCC(C)C(C(C)(C)C)O |
| 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 Camellia Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3385 - 2. Outgoing r'ship
FOUND_INto/from Ceratophyllum Demersum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1588 - 3. Outgoing r'ship
FOUND_INto/from Vallisneria Spiralis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1588