4-formylbenzoic acid

C8H6O3 — CID 12088

IUPAC4-formylbenzoic acid
SMILESO=Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)
InChIKeyGOUHYARYYWKXHS-UHFFFAOYSA-N
MW150.13 g/mol
LogP1.20
Rot. Bonds2

About 4-formylbenzoic acid

4-formylbenzoic acid (PubChem CID 12088) has the molecular formula C8H6O3 and a molecular weight of 150.13 g/mol. Its IUPAC name is 4-formylbenzoic acid.

Molecular Properties

Compound Name4-formylbenzoic acid
PubChem CID12088
Molecular FormulaC8H6O3
Molecular Weight150.13 g/mol
Exact Mass150.03
IUPAC Name4-formylbenzoic acid
SMILESO=Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)
InChIKeyGOUHYARYYWKXHS-UHFFFAOYSA-N
XLogP1.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.13
LogP ≤ 51.20
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-formylbenzoic acid?
The IUPAC name of 4-formylbenzoic acid (CID 12088) is 4-formylbenzoic acid.
What is the SMILES notation for 4-formylbenzoic acid?
The canonical SMILES for 4-formylbenzoic acid is O=Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-formylbenzoic acid?
The InChIKey is GOUHYARYYWKXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11).
What are the key properties of 4-formylbenzoic acid?
4-formylbenzoic acid has a molecular weight of 150.13 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formylbenzoic acid is sourced from PubChem (CID 12088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).