2-(2-carboxyphenyl)-3,4-dimethylbenzoic acid

C16H14O4 — CID 18692681

IUPAC2-(2-carboxyphenyl)-3,4-dimethylbenzoic acid
SMILESCc1ccc(C(=O)O)c(-c2ccccc2C(=O)O)c1C
InChIInChI=1S/C16H14O4/c1-9-7-8-13(16(19)20)14(10(9)2)11-5-3-4-6-12(11)15(17)18/h3-8H,1-2H3,(H,17,18)(H,19,20)
InChIKeyVOCFRGDDOJYEQC-UHFFFAOYSA-N
MW270.28 g/mol
LogP3.37
Rot. Bonds3

About 2-(2-carboxyphenyl)-3,4-dimethylbenzoic acid

2-(2-carboxyphenyl)-3,4-dimethylbenzoic acid (PubChem CID 18692681) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-(2-carboxyphenyl)-3,4-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(2-carboxyphenyl)-3,4-dimethylbenzoic acid
PubChem CID18692681
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name2-(2-carboxyphenyl)-3,4-dimethylbenzoic acid
SMILESCc1ccc(C(=O)O)c(-c2ccccc2C(=O)O)c1C
InChIInChI=1S/C16H14O4/c1-9-7-8-13(16(19)20)14(10(9)2)11-5-3-4-6-12(11)15(17)18/h3-8H,1-2H3,(H,17,18)(H,19,20)
InChIKeyVOCFRGDDOJYEQC-UHFFFAOYSA-N
XLogP3.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-carboxyphenyl)benzene-1,3-dicarboxylic acid
CID 101121393
2-(2-carbamoyl-6-methylphenyl)benzoic acid
CID 170993072
4-(2-carboxyphenyl)-2,3-dihydro-1H-indene-5-carboxylic acid
CID 66647245
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
2-[2-(2-methoxyphenyl)phenyl]benzoic acid
CID 67896375
2-methyl-3-(4-methylnaphthalen-1-yl)benzoic acid
CID 53405299
2-bromo-3,4-dimethylbenzoic acid
CID 20520739
2-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid
CID 15354514
2-(2-methyl-1H-indol-3-yl)benzoic acid
CID 82039867
bis(2-methylbenzoic acid);hydrate
CID 69398343
iron;2-methylbenzoic acid
CID 174483135

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyphenyl)-3,4-dimethylbenzoic acid?
The IUPAC name of 2-(2-carboxyphenyl)-3,4-dimethylbenzoic acid (CID 18692681) is 2-(2-carboxyphenyl)-3,4-dimethylbenzoic acid.
What is the SMILES notation for 2-(2-carboxyphenyl)-3,4-dimethylbenzoic acid?
The canonical SMILES for 2-(2-carboxyphenyl)-3,4-dimethylbenzoic acid is Cc1ccc(C(=O)O)c(-c2ccccc2C(=O)O)c1C.
What is the InChIKey of 2-(2-carboxyphenyl)-3,4-dimethylbenzoic acid?
The InChIKey is VOCFRGDDOJYEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c1-9-7-8-13(16(19)20)14(10(9)2)11-5-3-4-6-12(11)15(17)18/h3-8H,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-(2-carboxyphenyl)-3,4-dimethylbenzoic acid?
2-(2-carboxyphenyl)-3,4-dimethylbenzoic acid has a molecular weight of 270.28 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyphenyl)-3,4-dimethylbenzoic acid is sourced from PubChem (CID 18692681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).