3-(3-carboxyphenyl)-2,6-dimethylbenzoic acid

C16H14O4 — CID 67930218

IUPAC3-(3-carboxyphenyl)-2,6-dimethylbenzoic acid
SMILESCc1ccc(-c2cccc(C(=O)O)c2)c(C)c1C(=O)O
InChIInChI=1S/C16H14O4/c1-9-6-7-13(10(2)14(9)16(19)20)11-4-3-5-12(8-11)15(17)18/h3-8H,1-2H3,(H,17,18)(H,19,20)
InChIKeySHFKXMSWPUVCFR-UHFFFAOYSA-N
MW270.28 g/mol
LogP3.37
Rot. Bonds3

About 3-(3-carboxyphenyl)-2,6-dimethylbenzoic acid

3-(3-carboxyphenyl)-2,6-dimethylbenzoic acid (PubChem CID 67930218) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is 3-(3-carboxyphenyl)-2,6-dimethylbenzoic acid.

Molecular Properties

Compound Name3-(3-carboxyphenyl)-2,6-dimethylbenzoic acid
PubChem CID67930218
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name3-(3-carboxyphenyl)-2,6-dimethylbenzoic acid
SMILESCc1ccc(-c2cccc(C(=O)O)c2)c(C)c1C(=O)O
InChIInChI=1S/C16H14O4/c1-9-6-7-13(10(2)14(9)16(19)20)11-4-3-5-12(8-11)15(17)18/h3-8H,1-2H3,(H,17,18)(H,19,20)
InChIKeySHFKXMSWPUVCFR-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

3-(2,5-dimethylphenyl)benzoic acid
CID 39246828
3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 68949773
3-(2-chloro-4,5-dimethylphenyl)benzoic acid
CID 115484300
2-(3-methoxycarbonylphenyl)-6-methylbenzoic acid
CID 53227079
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
6-(3-carboxyphenyl)benzene-1,2,4-tricarboxylic acid
CID 66765387
3-(2-methyl-5-nitrophenyl)benzoic acid
CID 82039488
3-(2,6-difluoro-3-methylphenyl)benzoic acid
CID 82822076
3-(6-bromo-3-methyl-2-pyridinyl)benzoic acid
CID 131988791
3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 163197733
2,6-dimethyl-3-phenylbenzamide;hydrochloride
CID 175606974
3-(3-methoxy-4-methylphenyl)benzoic acid
CID 53216637

Frequently Asked Questions

What is the IUPAC name of 3-(3-carboxyphenyl)-2,6-dimethylbenzoic acid?
The IUPAC name of 3-(3-carboxyphenyl)-2,6-dimethylbenzoic acid (CID 67930218) is 3-(3-carboxyphenyl)-2,6-dimethylbenzoic acid.
What is the SMILES notation for 3-(3-carboxyphenyl)-2,6-dimethylbenzoic acid?
The canonical SMILES for 3-(3-carboxyphenyl)-2,6-dimethylbenzoic acid is Cc1ccc(-c2cccc(C(=O)O)c2)c(C)c1C(=O)O.
What is the InChIKey of 3-(3-carboxyphenyl)-2,6-dimethylbenzoic acid?
The InChIKey is SHFKXMSWPUVCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c1-9-6-7-13(10(2)14(9)16(19)20)11-4-3-5-12(8-11)15(17)18/h3-8H,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-(3-carboxyphenyl)-2,6-dimethylbenzoic acid?
3-(3-carboxyphenyl)-2,6-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 3-(3-carboxyphenyl)-2,6-dimethylbenzoic acid is sourced from PubChem (CID 67930218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).