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

C11H10O2 — CID 170481464

IUPAC4-(4-oxobut-1-enyl)benzaldehyde
SMILESO=CCC=Cc1ccc(C=O)cc1
InChIInChI=1S/C11H10O2/c12-8-2-1-3-10-4-6-11(9-13)7-5-10/h1,3-9H,2H2
InChIKeyKEQIEFOIQXEELU-UHFFFAOYSA-N
MW174.20 g/mol
LogP2.10
Rot. Bonds4

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

4-(4-oxobut-1-enyl)benzaldehyde (PubChem CID 170481464) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is 4-(4-oxobut-1-enyl)benzaldehyde.

Molecular Properties

Compound Name4-(4-oxobut-1-enyl)benzaldehyde
PubChem CID170481464
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Name4-(4-oxobut-1-enyl)benzaldehyde
SMILESO=CCC=Cc1ccc(C=O)cc1
InChIInChI=1S/C11H10O2/c12-8-2-1-3-10-4-6-11(9-13)7-5-10/h1,3-9H,2H2
InChIKeyKEQIEFOIQXEELU-UHFFFAOYSA-N
XLogP2.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-aminobut-1-enyl)benzaldehyde
CID 170486569
4-[4-(2-methylpropyl)phenyl]but-3-enal
CID 170482081
2-methyl-4-(4-oxobut-1-enyl)benzaldehyde
CID 170481780
4-[4-(4-aminophenoxy)phenyl]but-3-enal
CID 170482834
2-hydroxy-5-(4-oxobut-1-enyl)benzaldehyde
CID 170481700
(E)-4-[4-(trifluoromethoxy)phenyl]but-3-enal
CID 87333465
2-hydroxy-4-(4-oxobut-1-enyl)benzaldehyde
CID 170481714
4-[4-(trifluoromethoxy)phenyl]but-3-enal
CID 90952053
4-(6-fluoro-3-pyridinyl)but-3-enal
CID 170481333
4-(3-butoxyprop-1-enyl)benzaldehyde
CID 54299174
4-[(Z)-2-chloroethenyl]benzaldehyde
CID 177460651
benzene;terephthalaldehyde
CID 163498156

Frequently Asked Questions

What is the IUPAC name of 4-(4-oxobut-1-enyl)benzaldehyde?
The IUPAC name of 4-(4-oxobut-1-enyl)benzaldehyde (CID 170481464) is 4-(4-oxobut-1-enyl)benzaldehyde.
What is the SMILES notation for 4-(4-oxobut-1-enyl)benzaldehyde?
The canonical SMILES for 4-(4-oxobut-1-enyl)benzaldehyde is O=CCC=Cc1ccc(C=O)cc1.
What is the InChIKey of 4-(4-oxobut-1-enyl)benzaldehyde?
The InChIKey is KEQIEFOIQXEELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2/c12-8-2-1-3-10-4-6-11(9-13)7-5-10/h1,3-9H,2H2.
What are the key properties of 4-(4-oxobut-1-enyl)benzaldehyde?
4-(4-oxobut-1-enyl)benzaldehyde has a molecular weight of 174.20 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxobut-1-enyl)benzaldehyde is sourced from PubChem (CID 170481464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).