Methyl 2-hydroxy-4-methylpentanoate
PubChem CID: 62908
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Methyl 2-hydroxy-4-methylpentanoate, 40348-72-9, Methyl 2-hydroxy-4-methylvalerate, Methyl 2-hydroxyisocaproate, Methyl DL-Leucate, Valeric acid, 2-hydroxy-4-methyl-, methyl ester, Pentanoic acid, 2-hydroxy-4-methyl-, methyl ester, FEMA No. 3706, methyl 2-hydroxy-4-methyl valerate, G89113PPP5, EINECS 254-883-4, DTXSID60865995, METHYL 2-HYDROXY-4-METHYLPENTANOATE [FHFI], (+/-)-METHYL 2-HYDROXY-4-METHYLPENTANOATE, METHYL 2-HYDROXY-4-METHYLPENTANOATE-(+/-)-, methyl leucate, UNII-G89113PPP5, MFCD20482702, MFCD16693832, 2-hydroxy-4-methylpentanoic acid methyl ester, SCHEMBL1566456, FEMA 3706, Methyl2-hydroxy-4-methylvalerate, DTXCID30814339, CHEBI:169035, QBA34872, LMFA07010959, AKOS011495548, Methyl 2-hydroxy-4-methylpentanoate #, CS-15461, DA-06113, HY-22167, Methyl (R)-2-Hydroxy-4-methylpentanoate, SY324755, CS-0033017, NS00057607, EN300-80234, C13521, Q27278924, F8889-5954, Z965047572, 254-883-4 |
|---|---|
| Ghose Rule | False |
| 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 | COC=O)CCCC)C)))O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring ingredient |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 109.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-hydroxy-4-methylpentanoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O3 |
| Inchi Key | JOSNYUDSMPILKL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (±)-2-Hydroxy-4-methylpentanoic acid methyl ester, DL-Leucic acid methyl ester, FEMA 3706, Methyl (±)-2-Hydroxy-4-methylpentanoate, Methyl 2-hydroxy-4-methylpentanoate, Methyl 2-hydroxy-4-methylvalerate, Methyl 2-hydroxyisocaproate, Methyl DL-Leucate, Pentanoic acid, 2-hydroxy-4-methyl-, methyl ester, Valeric acid, 2-hydroxy-4-methyl-, methyl ester, Methyl DL-leucic acid, methyl 2-hydroxy-4-methylpentanoate, methyl 2-hydroxy-4methylpentanoate |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | Methyl 2-hydroxy-4-methylpentanoate |
| Kingdom | Organic compounds |
| Exact Mass | 146.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 146.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 146.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H14O3/c1-5(2)4-6(8)7(9)10-3/h5-6,8H,4H2,1-3H3 |
| Smiles | CC(C)CC(C(=O)OC)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 Annona Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699846 - 2. Outgoing r'ship
FOUND_INto/from Dimocarpus Longan (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199607)11:4<223::aid-ffj579>3.0.co;2-b