3-(4-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid

C13H16O4 — CID 138111814

IUPAC3-(4-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid
SMILESCOC(=O)c1ccc(CC(C)(C)C(=O)O)cc1
InChIInChI=1S/C13H16O4/c1-13(2,12(15)16)8-9-4-6-10(7-5-9)11(14)17-3/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyZZCJXFOSYQXIQH-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.13
Rot. Bonds4

About 3-(4-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid

3-(4-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid (PubChem CID 138111814) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(4-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid
PubChem CID138111814
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-(4-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid
SMILESCOC(=O)c1ccc(CC(C)(C)C(=O)O)cc1
InChIInChI=1S/C13H16O4/c1-13(2,12(15)16)8-9-4-6-10(7-5-9)11(14)17-3/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyZZCJXFOSYQXIQH-UHFFFAOYSA-N
XLogP2.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)benzoate
CID 125467449
1-[4-(2,2-dimethylpropyl)phenyl]ethenol;methyl 4-(2,2-dimethylpropyl)benzoate
CID 158795008
3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 156541484
2,2-dimethyl-3-(4-sulfanylphenyl)propanoic acid
CID 3354333
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
CID 145499314
CID 145499314
CID 67391169
CID 67391169
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
2,2-dimethyl-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 82290776
3-(4-methoxycarbonylphenyl)-2-oxopropanoic acid
CID 15044862

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid (CID 138111814) is 3-(4-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid is COC(=O)c1ccc(CC(C)(C)C(=O)O)cc1.
What is the InChIKey of 3-(4-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid?
The InChIKey is ZZCJXFOSYQXIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-13(2,12(15)16)8-9-4-6-10(7-5-9)11(14)17-3/h4-7H,8H2,1-3H3,(H,15,16).
What are the key properties of 3-(4-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid?
3-(4-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 138111814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).