methyl 2-hydroxy-3-(4-methylphenyl)butanoate

C12H16O3 — CID 66289000

IUPACmethyl 2-hydroxy-3-(4-methylphenyl)butanoate
SMILESCOC(=O)C(O)C(C)c1ccc(C)cc1
InChIInChI=1S/C12H16O3/c1-8-4-6-10(7-5-8)9(2)11(13)12(14)15-3/h4-7,9,11,13H,1-3H3
InChIKeyQZUPSIXSUQGLHB-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.63
Rot. Bonds3

About methyl 2-hydroxy-3-(4-methylphenyl)butanoate

methyl 2-hydroxy-3-(4-methylphenyl)butanoate (PubChem CID 66289000) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl 2-hydroxy-3-(4-methylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-(4-methylphenyl)butanoate
PubChem CID66289000
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl 2-hydroxy-3-(4-methylphenyl)butanoate
SMILESCOC(=O)C(O)C(C)c1ccc(C)cc1
InChIInChI=1S/C12H16O3/c1-8-4-6-10(7-5-8)9(2)11(13)12(14)15-3/h4-7,9,11,13H,1-3H3
InChIKeyQZUPSIXSUQGLHB-UHFFFAOYSA-N
XLogP1.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate
CID 141073428
methyl 2-hydroxy-3-phenylbutanoate
CID 14023743
methyl 2-hydroxy-3-(4-propylphenyl)butanoate
CID 66287752
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate
CID 66288795
dimethyl (2S,3R)-2-bromo-3-(4-methylphenyl)butanedioate
CID 92860865
methyl (2R)-2-(4-methylphenyl)-2-phenylacetate
CID 54311643
methyl 2-methyl-3-[1-(4-methylphenyl)ethylamino]butanoate
CID 79392498
(1R,2R)-1-dimethoxyphosphoryl-2-(4-methylphenyl)propan-1-ol
CID 72715863
ethane;methyl 3-(4-bromophenyl)-2-methylbutanoate
CID 142474459
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
methyl 3-methyl-2-[1-(4-methylphenyl)ethylamino]pentanoate
CID 43732410
methyl (2S)-2-[[(2R)-2-bromo-2-(4-methylphenyl)acetyl]amino]propanoate
CID 15432216

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-(4-methylphenyl)butanoate?
The IUPAC name of methyl 2-hydroxy-3-(4-methylphenyl)butanoate (CID 66289000) is methyl 2-hydroxy-3-(4-methylphenyl)butanoate.
What is the SMILES notation for methyl 2-hydroxy-3-(4-methylphenyl)butanoate?
The canonical SMILES for methyl 2-hydroxy-3-(4-methylphenyl)butanoate is COC(=O)C(O)C(C)c1ccc(C)cc1.
What is the InChIKey of methyl 2-hydroxy-3-(4-methylphenyl)butanoate?
The InChIKey is QZUPSIXSUQGLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-8-4-6-10(7-5-8)9(2)11(13)12(14)15-3/h4-7,9,11,13H,1-3H3.
What are the key properties of methyl 2-hydroxy-3-(4-methylphenyl)butanoate?
methyl 2-hydroxy-3-(4-methylphenyl)butanoate has a molecular weight of 208.26 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-(4-methylphenyl)butanoate is sourced from PubChem (CID 66289000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).