methyl 2-(4-hydroxy-3,5-dimethylphenyl)-2-oxoacetate

C11H12O4 — CID 130033605

IUPACmethyl 2-(4-hydroxy-3,5-dimethylphenyl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1cc(C)c(O)c(C)c1
InChIInChI=1S/C11H12O4/c1-6-4-8(5-7(2)9(6)12)10(13)11(14)15-3/h4-5,12H,1-3H3
InChIKeyXFQFWPAJENMFPY-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.36
Rot. Bonds2

About methyl 2-(4-hydroxy-3,5-dimethylphenyl)-2-oxoacetate

methyl 2-(4-hydroxy-3,5-dimethylphenyl)-2-oxoacetate (PubChem CID 130033605) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is methyl 2-(4-hydroxy-3,5-dimethylphenyl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(4-hydroxy-3,5-dimethylphenyl)-2-oxoacetate
PubChem CID130033605
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Namemethyl 2-(4-hydroxy-3,5-dimethylphenyl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1cc(C)c(O)c(C)c1
InChIInChI=1S/C11H12O4/c1-6-4-8(5-7(2)9(6)12)10(13)11(14)15-3/h4-5,12H,1-3H3
InChIKeyXFQFWPAJENMFPY-UHFFFAOYSA-N
XLogP1.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 2-(4-hydroxy-3,5-dimethylphenyl)-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(4-bromo-3-methylphenyl)-2-oxoacetate
CID 130137034
ethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate
CID 117321438
methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonyl-3-methylphenyl)-5-methylbenzoate
CID 44552214
methyl 2-(3-hydroxyphenyl)-2-oxoacetate
CID 19099743
ethyl 2-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-2-oxoacetate
CID 117398681
methyl 2-(2-methoxy-4,5-dimethylphenyl)-2-oxoacetate
CID 82114608
4-hydroxy-3,5-dimethyl-N-pyrimidin-2-ylbenzamide
CID 21109041
ethyl 2-(3-hydroxy-4,5-dimethylphenyl)-2-oxoacetate
CID 117317811
methyl 2-amino-2-(4-hydroxy-3,5-dimethylphenyl)acetate
CID 60796972
methyl 3-hydroxy-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]butanoate
CID 18734716
methyl 2-[4-[4-(2-methoxy-2-oxoacetyl)phenoxy]phenyl]-2-oxoacetate
CID 59775759
methyl 2-oxo-2-phenylacetate;nitroxyl
CID 172720309

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-hydroxy-3,5-dimethylphenyl)-2-oxoacetate?
The IUPAC name of methyl 2-(4-hydroxy-3,5-dimethylphenyl)-2-oxoacetate (CID 130033605) is methyl 2-(4-hydroxy-3,5-dimethylphenyl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(4-hydroxy-3,5-dimethylphenyl)-2-oxoacetate?
The canonical SMILES for methyl 2-(4-hydroxy-3,5-dimethylphenyl)-2-oxoacetate is COC(=O)C(=O)c1cc(C)c(O)c(C)c1.
What is the InChIKey of methyl 2-(4-hydroxy-3,5-dimethylphenyl)-2-oxoacetate?
The InChIKey is XFQFWPAJENMFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-6-4-8(5-7(2)9(6)12)10(13)11(14)15-3/h4-5,12H,1-3H3.
What are the key properties of methyl 2-(4-hydroxy-3,5-dimethylphenyl)-2-oxoacetate?
methyl 2-(4-hydroxy-3,5-dimethylphenyl)-2-oxoacetate has a molecular weight of 208.21 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-hydroxy-3,5-dimethylphenyl)-2-oxoacetate is sourced from PubChem (CID 130033605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).