3-Hydroxy-2,2-dimethyl-1-(1-methylethyl)propyl isobutyrate
PubChem CID: 86755
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| Compound Synonyms | 18491-15-1, 3-Hydroxy-2,2-dimethyl-1-(1-methylethyl)propyl isobutyrate, 2,2,4-Trimethyl-1,3-pentanediol 3-isobutyrate, (1-hydroxy-2,2,4-trimethylpentan-3-yl) 2-methylpropanoate, 1-hydroxy-2,2,4-trimethylpentan-3-yl 2-methylpropanoate, 9J6J5RYM63, EINECS 242-375-5, UNII-9J6J5RYM63, SCHEMBL112832, DTXSID50872294, OMIPYZUJVKWOLI-UHFFFAOYSA-N, AKOS030241648, Propanoic acid, 2-methyl-, 3-hydroxy-2,2-dimethyl-1-(1-methylethyl)propyl ester, AS-82051, NS00052230, G83057, 1-Hydroxy-2,2,4-trimethylpentan-3-yl isobutyrate, 1-Hydroxy-2,2,4-trimethylpentan-3-ylisobutyrate, 2,2,4-trimethyl-1,3-pentanediol-3-monoisobutyrate, Q27272616, 1-HYDROXY-2,2,4-TRIMETHYLPENTYL 3-ISOBUTYRATE, (1-Hydroxy-2,2,4-trimethylpentan-3-yl)2-methylpropanoate, 1,3-PENTANEDIOL, 2,2,4-TRIMETHYL-, 3-ISOBUTYRATE, (+/-)-2,2,4-TRIMETHYL-1,3-PENTANEDIOL 3-ISOBUTYRATE, 2,2,4-TRIMETHYL-1,3-PENTANEDIOL 3-ISOBUTYRATE, (+/-)-, ISOBUTYRIC ACID, 3-HYDROXY-1-ISOPROPYL-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 |
| Deep Smiles | OCCCCC)C))OC=O)CC)C)))))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 | 207.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1-hydroxy-2,2,4-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 | OMIPYZUJVKWOLI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 2,2,4-trimethyl-1,3-pentanediol-3-monoisobutyrate |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | 3-Hydroxy-2,2-dimethyl-1-(1-methylethyl)propyl isobutyrate |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H24O3/c1-8(2)10(12(5,6)7-13)15-11(14)9(3)4/h8-10,13H,7H2,1-6H3 |
| Smiles | CC(C)C(C(C)(C)CO)OC(=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 Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245