2-methyl-4-(4-oxobut-1-enyl)benzaldehyde

C12H12O2 — CID 170481780

IUPAC2-methyl-4-(4-oxobut-1-enyl)benzaldehyde
SMILESCc1cc(C=CCC=O)ccc1C=O
InChIInChI=1S/C12H12O2/c1-10-8-11(4-2-3-7-13)5-6-12(10)9-14/h2,4-9H,3H2,1H3
InChIKeyHLSYDRHTZIQGII-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.41
Rot. Bonds4

About 2-methyl-4-(4-oxobut-1-enyl)benzaldehyde

2-methyl-4-(4-oxobut-1-enyl)benzaldehyde (PubChem CID 170481780) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-methyl-4-(4-oxobut-1-enyl)benzaldehyde.

Molecular Properties

Compound Name2-methyl-4-(4-oxobut-1-enyl)benzaldehyde
PubChem CID170481780
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name2-methyl-4-(4-oxobut-1-enyl)benzaldehyde
SMILESCc1cc(C=CCC=O)ccc1C=O
InChIInChI=1S/C12H12O2/c1-10-8-11(4-2-3-7-13)5-6-12(10)9-14/h2,4-9H,3H2,1H3
InChIKeyHLSYDRHTZIQGII-UHFFFAOYSA-N
XLogP2.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-4-(4-oxobut-1-enyl)benzaldehyde 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 2-methyl-4-(4-oxobut-1-enyl)benzaldehyde?
The IUPAC name of 2-methyl-4-(4-oxobut-1-enyl)benzaldehyde (CID 170481780) is 2-methyl-4-(4-oxobut-1-enyl)benzaldehyde.
What is the SMILES notation for 2-methyl-4-(4-oxobut-1-enyl)benzaldehyde?
The canonical SMILES for 2-methyl-4-(4-oxobut-1-enyl)benzaldehyde is Cc1cc(C=CCC=O)ccc1C=O.
What is the InChIKey of 2-methyl-4-(4-oxobut-1-enyl)benzaldehyde?
The InChIKey is HLSYDRHTZIQGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-10-8-11(4-2-3-7-13)5-6-12(10)9-14/h2,4-9H,3H2,1H3.
What are the key properties of 2-methyl-4-(4-oxobut-1-enyl)benzaldehyde?
2-methyl-4-(4-oxobut-1-enyl)benzaldehyde has a molecular weight of 188.23 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-oxobut-1-enyl)benzaldehyde is sourced from PubChem (CID 170481780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).