4-(4-acetyl-3-hydroxyphenyl)but-3-enal

C12H12O3 — CID 170482122

IUPAC4-(4-acetyl-3-hydroxyphenyl)but-3-enal
SMILESCC(=O)c1ccc(C=CCC=O)cc1O
InChIInChI=1S/C12H12O3/c1-9(14)11-6-5-10(8-12(11)15)4-2-3-7-13/h2,4-8,15H,3H2,1H3
InChIKeyHLQWTVQNQIEGMW-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.20
Rot. Bonds4

About 4-(4-acetyl-3-hydroxyphenyl)but-3-enal

4-(4-acetyl-3-hydroxyphenyl)but-3-enal (PubChem CID 170482122) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 4-(4-acetyl-3-hydroxyphenyl)but-3-enal.

Molecular Properties

Compound Name4-(4-acetyl-3-hydroxyphenyl)but-3-enal
PubChem CID170482122
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name4-(4-acetyl-3-hydroxyphenyl)but-3-enal
SMILESCC(=O)c1ccc(C=CCC=O)cc1O
InChIInChI=1S/C12H12O3/c1-9(14)11-6-5-10(8-12(11)15)4-2-3-7-13/h2,4-8,15H,3H2,1H3
InChIKeyHLQWTVQNQIEGMW-UHFFFAOYSA-N
XLogP2.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-hydroxy-4-(3-sulfanylprop-1-enyl)phenyl]ethanone
CID 169455427
4-(4-acetyl-3-chlorophenyl)but-3-enal
CID 170482150
2-hydroxy-4-(4-oxobut-1-enyl)benzaldehyde
CID 170481714
2-hydroxy-5-(4-oxobut-1-enyl)benzamide
CID 170482288
2-hydroxy-5-(4-oxobut-1-enyl)benzaldehyde
CID 170481700
4-(3-fluoro-4-hydroxyphenyl)but-3-enal
CID 170481448
4-(3-hydroxy-4-nitrophenyl)but-3-enal
CID 170482322
4-(6-acetyl-3-pyridinyl)but-3-enal
CID 170481951
methyl 2-hydroxy-4-(3-sulfanylprop-1-enyl)benzoate
CID 169455740
methyl 4-(3-chloroprop-1-enyl)-2-hydroxybenzoate
CID 169477870
4-acetyl-3-hydroxybenzaldehyde;2-hydroxybenzaldehyde;3-hydroxybenzaldehyde
CID 160602944
1-[4-(3-bromoprop-1-enyl)-2-chlorophenyl]ethanone
CID 169475753

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-3-hydroxyphenyl)but-3-enal?
The IUPAC name of 4-(4-acetyl-3-hydroxyphenyl)but-3-enal (CID 170482122) is 4-(4-acetyl-3-hydroxyphenyl)but-3-enal.
What is the SMILES notation for 4-(4-acetyl-3-hydroxyphenyl)but-3-enal?
The canonical SMILES for 4-(4-acetyl-3-hydroxyphenyl)but-3-enal is CC(=O)c1ccc(C=CCC=O)cc1O.
What is the InChIKey of 4-(4-acetyl-3-hydroxyphenyl)but-3-enal?
The InChIKey is HLQWTVQNQIEGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-9(14)11-6-5-10(8-12(11)15)4-2-3-7-13/h2,4-8,15H,3H2,1H3.
What are the key properties of 4-(4-acetyl-3-hydroxyphenyl)but-3-enal?
4-(4-acetyl-3-hydroxyphenyl)but-3-enal has a molecular weight of 204.22 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-3-hydroxyphenyl)but-3-enal is sourced from PubChem (CID 170482122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).