3-formyl-4-methylbenzoic acid

C9H8O3 — CID 19019191

IUPAC3-formyl-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C=O
InChIInChI=1S/C9H8O3/c1-6-2-3-7(9(11)12)4-8(6)5-10/h2-5H,1H3,(H,11,12)
InChIKeyREPNRLBITGLALU-UHFFFAOYSA-N
MW164.16 g/mol
LogP1.51
Rot. Bonds2

About 3-formyl-4-methylbenzoic acid

3-formyl-4-methylbenzoic acid (PubChem CID 19019191) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 3-formyl-4-methylbenzoic acid.

Molecular Properties

Compound Name3-formyl-4-methylbenzoic acid
PubChem CID19019191
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name3-formyl-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C=O
InChIInChI=1S/C9H8O3/c1-6-2-3-7(9(11)12)4-8(6)5-10/h2-5H,1H3,(H,11,12)
InChIKeyREPNRLBITGLALU-UHFFFAOYSA-N
XLogP1.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 51.51
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 3-formyl-4-methylbenzoic acid?
The IUPAC name of 3-formyl-4-methylbenzoic acid (CID 19019191) is 3-formyl-4-methylbenzoic acid.
What is the SMILES notation for 3-formyl-4-methylbenzoic acid?
The canonical SMILES for 3-formyl-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1C=O.
What is the InChIKey of 3-formyl-4-methylbenzoic acid?
The InChIKey is REPNRLBITGLALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c1-6-2-3-7(9(11)12)4-8(6)5-10/h2-5H,1H3,(H,11,12).
What are the key properties of 3-formyl-4-methylbenzoic acid?
3-formyl-4-methylbenzoic acid has a molecular weight of 164.16 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-4-methylbenzoic acid is sourced from PubChem (CID 19019191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).