Ethyl 2-hydroxy-3-methylvalerate
PubChem CID: 13026600
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| Compound Synonyms | Ethyl 2-hydroxy-3-methylpentanoate, 24323-38-4, 2-Hydroxy-3-methylpentanoic acid ethyl ester, ETHYL 2-HYDROXY-3-METHYLVALERATE, FEMA No. 4269, (+/-)-Ethyl 2-hydroxy-3-methylvalerate, B476ID66GF, Ethyl 2-hydroxy-3-methylvalerate, (+/-)-, Valeric acid, 2-hydroxy-3-methyl-, ethyl ester, Pentanoic acid, 2-hydroxy-3-methyl-, ethyl ester, DTXSID50947158, (+/-)-Ethyl 2-hydroxy-3-methylvalerate [FIFH], (+/-)-ETHYL 2-HYDROXY-3-METHYLVALERATE [FHFI], (+/-)-Ethyl 2-hydroxy-3-methylvalerate (FIFH), UNII-B476ID66GF, SCHEMBL8065451, CHEBI:173698, Ethyl2-hydroxy-3-methylpentanoate, TXLBCYISDOYPIH-UHFFFAOYSA-N, DTXCID801375424, LMFA07010694, AKOS011496933, Ethyl 2-(d)-hydroxy-3-methylpentanoate, (2r,4s)-ethyl-2-hydroxy-3-methylpentanoate, Q27274340, 607-357-7 |
|---|---|
| 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 | CCOC=O)CCCC))C))O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Fatty acyls |
| Description | It is used as a food additive . |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 123.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 2-hydroxy-3-methylpentanoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O3 |
| Inchi Key | TXLBCYISDOYPIH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | (+/-)-ethyl 2-hydroxy-3-methylvaleric acid, ethyl 2-hydroxy-3- methylvalerate |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | Ethyl 2-hydroxy-3-methylvalerate |
| Kingdom | Organic compounds |
| Exact Mass | 160.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 160.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 160.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H16O3/c1-4-6(3)7(9)8(10)11-5-2/h6-7,9H,4-5H2,1-3H3 |
| Smiles | CCC(C)C(C(=O)OCC)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493