4-(4-formyl-2-methylphenyl)benzoic acid

C15H12O3 — CID 46839640

IUPAC4-(4-formyl-2-methylphenyl)benzoic acid
SMILESCc1cc(C=O)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H12O3/c1-10-8-11(9-16)2-7-14(10)12-3-5-13(6-4-12)15(17)18/h2-9H,1H3,(H,17,18)
InChIKeyGDJPELJDSACTQZ-UHFFFAOYSA-N
MW240.26 g/mol
LogP3.17
Rot. Bonds3

About 4-(4-formyl-2-methylphenyl)benzoic acid

4-(4-formyl-2-methylphenyl)benzoic acid (PubChem CID 46839640) has the molecular formula C15H12O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 4-(4-formyl-2-methylphenyl)benzoic acid.

Molecular Properties

Compound Name4-(4-formyl-2-methylphenyl)benzoic acid
PubChem CID46839640
Molecular FormulaC15H12O3
Molecular Weight240.26 g/mol
Exact Mass240.08
IUPAC Name4-(4-formyl-2-methylphenyl)benzoic acid
SMILESCc1cc(C=O)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H12O3/c1-10-8-11(9-16)2-7-14(10)12-3-5-13(6-4-12)15(17)18/h2-9H,1H3,(H,17,18)
InChIKeyGDJPELJDSACTQZ-UHFFFAOYSA-N
XLogP3.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-formyl-2-methylphenyl)benzoic acid?
The IUPAC name of 4-(4-formyl-2-methylphenyl)benzoic acid (CID 46839640) is 4-(4-formyl-2-methylphenyl)benzoic acid.
What is the SMILES notation for 4-(4-formyl-2-methylphenyl)benzoic acid?
The canonical SMILES for 4-(4-formyl-2-methylphenyl)benzoic acid is Cc1cc(C=O)ccc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(4-formyl-2-methylphenyl)benzoic acid?
The InChIKey is GDJPELJDSACTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3/c1-10-8-11(9-16)2-7-14(10)12-3-5-13(6-4-12)15(17)18/h2-9H,1H3,(H,17,18).
What are the key properties of 4-(4-formyl-2-methylphenyl)benzoic acid?
4-(4-formyl-2-methylphenyl)benzoic acid has a molecular weight of 240.26 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formyl-2-methylphenyl)benzoic acid is sourced from PubChem (CID 46839640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).