4-methylbenzene-1,3-dicarboxylic acid

C9H8O4 — CID 595750

IUPAC4-methylbenzene-1,3-dicarboxylic acid
SMILESCc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C9H8O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyPNWSHHILERSSLF-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.39
Rot. Bonds2

About 4-methylbenzene-1,3-dicarboxylic acid

4-methylbenzene-1,3-dicarboxylic acid (PubChem CID 595750) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 4-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-methylbenzene-1,3-dicarboxylic acid
PubChem CID595750
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name4-methylbenzene-1,3-dicarboxylic acid
SMILESCc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C9H8O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyPNWSHHILERSSLF-UHFFFAOYSA-N
XLogP1.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid (CID 595750) is 4-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-methylbenzene-1,3-dicarboxylic acid is Cc1ccc(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is PNWSHHILERSSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-methylbenzene-1,3-dicarboxylic acid?
4-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 180.16 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 595750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).