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

C14H18O4 — CID 67204122

IUPAC2-(4-methoxycarbonylphenyl)-3,3-dimethylbutanoic acid
SMILESCOC(=O)c1ccc(C(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C14H18O4/c1-14(2,3)11(12(15)16)9-5-7-10(8-6-9)13(17)18-4/h5-8,11H,1-4H3,(H,15,16)
InChIKeyXHOLISKZSUTBTR-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.69
Rot. Bonds3

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

2-(4-methoxycarbonylphenyl)-3,3-dimethylbutanoic acid (PubChem CID 67204122) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-(4-methoxycarbonylphenyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(4-methoxycarbonylphenyl)-3,3-dimethylbutanoic acid
PubChem CID67204122
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name2-(4-methoxycarbonylphenyl)-3,3-dimethylbutanoic acid
SMILESCOC(=O)c1ccc(C(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C14H18O4/c1-14(2,3)11(12(15)16)9-5-7-10(8-6-9)13(17)18-4/h5-8,11H,1-4H3,(H,15,16)
InChIKeyXHOLISKZSUTBTR-UHFFFAOYSA-N
XLogP2.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-2-(4-methoxycarbonylphenyl)acetic acid
CID 21261883
2-(4-bromophenyl)-3,3-dimethylbutanoic acid
CID 67987841
methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate
CID 71131717
CID 67391169
CID 67391169
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
3-hydroxy-3-(4-methoxycarbonylphenyl)-2-methylpropanoic acid
CID 70160965
methyl 4-(2,2-dimethyl-1-pyridin-4-ylpropyl)benzoate
CID 134080804
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid
CID 150848084
methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617
methyl 4-(1-amino-2-methoxy-2-oxoethyl)benzoate
CID 10082311
methyl 4-[amino(iodo)methyl]benzoate
CID 140524482

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxycarbonylphenyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(4-methoxycarbonylphenyl)-3,3-dimethylbutanoic acid (CID 67204122) is 2-(4-methoxycarbonylphenyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(4-methoxycarbonylphenyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(4-methoxycarbonylphenyl)-3,3-dimethylbutanoic acid is COC(=O)c1ccc(C(C(=O)O)C(C)(C)C)cc1.
What is the InChIKey of 2-(4-methoxycarbonylphenyl)-3,3-dimethylbutanoic acid?
The InChIKey is XHOLISKZSUTBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-14(2,3)11(12(15)16)9-5-7-10(8-6-9)13(17)18-4/h5-8,11H,1-4H3,(H,15,16).
What are the key properties of 2-(4-methoxycarbonylphenyl)-3,3-dimethylbutanoic acid?
2-(4-methoxycarbonylphenyl)-3,3-dimethylbutanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxycarbonylphenyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 67204122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).