5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid

C16H10O7 — CID 118439184

IUPAC5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid
SMILESO=Cc1cc(C(=O)O)cc(-c2cc(C(=O)O)cc(C(=O)O)c2)c1
InChIInChI=1S/C16H10O7/c17-7-8-1-9(3-11(2-8)14(18)19)10-4-12(15(20)21)6-13(5-10)16(22)23/h1-7H,(H,18,19)(H,20,21)(H,22,23)
InChIKeyWOTLDQJWLKHUER-UHFFFAOYSA-N
MW314.25 g/mol
LogP2.26
Rot. Bonds5

About 5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid

5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid (PubChem CID 118439184) has the molecular formula C16H10O7 and a molecular weight of 314.25 g/mol. Its IUPAC name is 5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid
PubChem CID118439184
Molecular FormulaC16H10O7
Molecular Weight314.25 g/mol
Exact Mass314.04
IUPAC Name5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid
SMILESO=Cc1cc(C(=O)O)cc(-c2cc(C(=O)O)cc(C(=O)O)c2)c1
InChIInChI=1S/C16H10O7/c17-7-8-1-9(3-11(2-8)14(18)19)10-4-12(15(20)21)6-13(5-10)16(22)23/h1-7H,(H,18,19)(H,20,21)(H,22,23)
InChIKeyWOTLDQJWLKHUER-UHFFFAOYSA-N
XLogP2.26
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid (CID 118439184) is 5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid is O=Cc1cc(C(=O)O)cc(-c2cc(C(=O)O)cc(C(=O)O)c2)c1.
What is the InChIKey of 5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid?
The InChIKey is WOTLDQJWLKHUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O7/c17-7-8-1-9(3-11(2-8)14(18)19)10-4-12(15(20)21)6-13(5-10)16(22)23/h1-7H,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid?
5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid has a molecular weight of 314.25 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 118439184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).