3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid

C16H14O4 — CID 22140374

IUPAC3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-c1cccc(C(=O)O)c1C
InChIInChI=1S/C16H14O4/c1-9-11(5-3-7-13(9)15(17)18)12-6-4-8-14(10(12)2)16(19)20/h3-8H,1-2H3,(H,17,18)(H,19,20)
InChIKeyRKSHRGHJWWIWDT-UHFFFAOYSA-N
MW270.28 g/mol
LogP3.37
Rot. Bonds3

About 3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid

3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid (PubChem CID 22140374) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is 3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
PubChem CID22140374
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-c1cccc(C(=O)O)c1C
InChIInChI=1S/C16H14O4/c1-9-11(5-3-7-13(9)15(17)18)12-6-4-8-14(10(12)2)16(19)20/h3-8H,1-2H3,(H,17,18)(H,19,20)
InChIKeyRKSHRGHJWWIWDT-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-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid
CID 175198121
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
3-[2-(3-carboxy-2-methylphenyl)-4-methylphenyl]-2-methylbenzoic acid
CID 157377441
3-(2-fluoro-3-hydroxyphenyl)-2-methylbenzoic acid
CID 90271210
3-(2,3-dichlorophenyl)-2-methylbenzoic acid
CID 53227646
2-methyl-3-(2,4,5-trifluorophenyl)benzoic acid
CID 115503084
2-methyl-3-(4-methylnaphthalen-1-yl)benzoic acid
CID 53405299
3-(3,5-dimethylphenyl)-2-methylbenzoic acid
CID 53225284
3-(2,4-difluoro-5-methylphenyl)-2-methylbenzoic acid
CID 79731849
3-(3-hydroxyphenyl)-2-methylbenzoic acid
CID 53224960
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
3-(5-bromo-2-fluorophenyl)-2-methylbenzoic acid
CID 79743232

Frequently Asked Questions

What is the IUPAC name of 3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid?
The IUPAC name of 3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid (CID 22140374) is 3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid?
The canonical SMILES for 3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1-c1cccc(C(=O)O)c1C.
What is the InChIKey of 3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid?
The InChIKey is RKSHRGHJWWIWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c1-9-11(5-3-7-13(9)15(17)18)12-6-4-8-14(10(12)2)16(19)20/h3-8H,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid?
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic 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-carboxy-2-methylphenyl)-2-methylbenzoic acid is sourced from PubChem (CID 22140374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).