3-(4-oxobutan-2-yl)benzaldehyde

C11H12O2 — CID 174605673

IUPAC3-(4-oxobutan-2-yl)benzaldehyde
SMILESCC(CC=O)c1cccc(C=O)c1
InChIInChI=1S/C11H12O2/c1-9(5-6-12)11-4-2-3-10(7-11)8-13/h2-4,6-9H,5H2,1H3
InChIKeyLOFHHAHBHVHZPA-UHFFFAOYSA-N
MW176.22 g/mol
LogP2.19
Rot. Bonds4

About 3-(4-oxobutan-2-yl)benzaldehyde

3-(4-oxobutan-2-yl)benzaldehyde (PubChem CID 174605673) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-(4-oxobutan-2-yl)benzaldehyde.

Molecular Properties

Compound Name3-(4-oxobutan-2-yl)benzaldehyde
PubChem CID174605673
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name3-(4-oxobutan-2-yl)benzaldehyde
SMILESCC(CC=O)c1cccc(C=O)c1
InChIInChI=1S/C11H12O2/c1-9(5-6-12)11-4-2-3-10(7-11)8-13/h2-4,6-9H,5H2,1H3
InChIKeyLOFHHAHBHVHZPA-UHFFFAOYSA-N
XLogP2.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-oxobutan-2-yl)benzaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

3-pentan-2-ylbenzaldehyde
CID 139685912
3-(1-fluoroethyl)benzaldehyde
CID 83856182
3-[3-(2-cyclopropylethenyl)phenyl]butanal
CID 140797915
3-(1-fluoro-2-methylpropyl)benzaldehyde
CID 83856184
(3R)-3-phenylbutanal
CID 10877278
N-[3-(4-oxobutan-2-yl)phenyl]methanesulfonamide
CID 117355560
3-[3-(triazol-2-yl)phenyl]butanal
CID 117306812
3-[chloro-(3-formylphenyl)methyl]benzaldehyde
CID 57015313
3-(1-amino-2-iodoethyl)benzaldehyde
CID 89234657
benzene-1,3-dicarbaldehyde;ethane
CID 91375977
3-(3-piperidin-4-ylphenyl)butanal
CID 117334938
3-[3-(cyclopropylmethoxy)phenyl]butanal
CID 117311168

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxobutan-2-yl)benzaldehyde?
The IUPAC name of 3-(4-oxobutan-2-yl)benzaldehyde (CID 174605673) is 3-(4-oxobutan-2-yl)benzaldehyde.
What is the SMILES notation for 3-(4-oxobutan-2-yl)benzaldehyde?
The canonical SMILES for 3-(4-oxobutan-2-yl)benzaldehyde is CC(CC=O)c1cccc(C=O)c1.
What is the InChIKey of 3-(4-oxobutan-2-yl)benzaldehyde?
The InChIKey is LOFHHAHBHVHZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-9(5-6-12)11-4-2-3-10(7-11)8-13/h2-4,6-9H,5H2,1H3.
What are the key properties of 3-(4-oxobutan-2-yl)benzaldehyde?
3-(4-oxobutan-2-yl)benzaldehyde has a molecular weight of 176.22 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxobutan-2-yl)benzaldehyde is sourced from PubChem (CID 174605673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).