4-(3-carboxypropanoyl)-2-methylbenzene-1,3-dicarboxylic acid

C13H12O7 — CID 150528569

IUPAC4-(3-carboxypropanoyl)-2-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)ccc(C(=O)CCC(=O)O)c1C(=O)O
InChIInChI=1S/C13H12O7/c1-6-7(12(17)18)2-3-8(11(6)13(19)20)9(14)4-5-10(15)16/h2-3H,4-5H2,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyIDIUZBDUEIDUMC-UHFFFAOYSA-N
MW280.23 g/mol
LogP1.44
Rot. Bonds6

About 4-(3-carboxypropanoyl)-2-methylbenzene-1,3-dicarboxylic acid

4-(3-carboxypropanoyl)-2-methylbenzene-1,3-dicarboxylic acid (PubChem CID 150528569) has the molecular formula C13H12O7 and a molecular weight of 280.23 g/mol. Its IUPAC name is 4-(3-carboxypropanoyl)-2-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(3-carboxypropanoyl)-2-methylbenzene-1,3-dicarboxylic acid
PubChem CID150528569
Molecular FormulaC13H12O7
Molecular Weight280.23 g/mol
Exact Mass280.06
IUPAC Name4-(3-carboxypropanoyl)-2-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)ccc(C(=O)CCC(=O)O)c1C(=O)O
InChIInChI=1S/C13H12O7/c1-6-7(12(17)18)2-3-8(11(6)13(19)20)9(14)4-5-10(15)16/h2-3H,4-5H2,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyIDIUZBDUEIDUMC-UHFFFAOYSA-N
XLogP1.44
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-aminoacetyl)-2-methylbenzene-1,3-dicarboxylic acid
CID 174858939
2,3-dimethylterephthalic acid
CID 158313107
cyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid
CID 67877311
4-hydroxy-2-methyl-3-pentanoylbenzoic acid
CID 70601986
2-methyl-4-(trichloromethyl)benzene-1,3-dicarboxylic acid
CID 159775036
4-(diethylamino)-2-methylbenzene-1,3-dicarboxylic acid
CID 174661599
4-(2-chloro-4-methoxy-3-methylphenyl)-4-oxobutanoic acid
CID 21483945
4-fluoro-2-methylbenzene-1,3-dicarboxylic acid;propan-1-ol
CID 174776261
4-ethenyl-2-methylbenzene-1,3-dicarboxylic acid
CID 139979105
3-(2-bromoacetyl)-2,6-dimethylbenzoic acid
CID 151623703
4-(2-acetylphenyl)-4-oxobutanoic acid
CID 67451977
benzene-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173173883

Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxypropanoyl)-2-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(3-carboxypropanoyl)-2-methylbenzene-1,3-dicarboxylic acid (CID 150528569) is 4-(3-carboxypropanoyl)-2-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(3-carboxypropanoyl)-2-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(3-carboxypropanoyl)-2-methylbenzene-1,3-dicarboxylic acid is Cc1c(C(=O)O)ccc(C(=O)CCC(=O)O)c1C(=O)O.
What is the InChIKey of 4-(3-carboxypropanoyl)-2-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is IDIUZBDUEIDUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O7/c1-6-7(12(17)18)2-3-8(11(6)13(19)20)9(14)4-5-10(15)16/h2-3H,4-5H2,1H3,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 4-(3-carboxypropanoyl)-2-methylbenzene-1,3-dicarboxylic acid?
4-(3-carboxypropanoyl)-2-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 280.23 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxypropanoyl)-2-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 150528569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).