2-hydroxy-6-(4-oxobut-1-enyl)benzaldehyde

C11H10O3 — CID 170481716

IUPAC2-hydroxy-6-(4-oxobut-1-enyl)benzaldehyde
SMILESO=CCC=Cc1cccc(O)c1C=O
InChIInChI=1S/C11H10O3/c12-7-2-1-4-9-5-3-6-11(14)10(9)8-13/h1,3-8,14H,2H2
InChIKeyJRGUHIKTYFGSMZ-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.81
Rot. Bonds4

About 2-hydroxy-6-(4-oxobut-1-enyl)benzaldehyde

2-hydroxy-6-(4-oxobut-1-enyl)benzaldehyde (PubChem CID 170481716) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is 2-hydroxy-6-(4-oxobut-1-enyl)benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-6-(4-oxobut-1-enyl)benzaldehyde
PubChem CID170481716
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name2-hydroxy-6-(4-oxobut-1-enyl)benzaldehyde
SMILESO=CCC=Cc1cccc(O)c1C=O
InChIInChI=1S/C11H10O3/c12-7-2-1-4-9-5-3-6-11(14)10(9)8-13/h1,3-8,14H,2H2
InChIKeyJRGUHIKTYFGSMZ-UHFFFAOYSA-N
XLogP1.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-(4-oxobut-1-enyl)benzaldehyde?
The IUPAC name of 2-hydroxy-6-(4-oxobut-1-enyl)benzaldehyde (CID 170481716) is 2-hydroxy-6-(4-oxobut-1-enyl)benzaldehyde.
What is the SMILES notation for 2-hydroxy-6-(4-oxobut-1-enyl)benzaldehyde?
The canonical SMILES for 2-hydroxy-6-(4-oxobut-1-enyl)benzaldehyde is O=CCC=Cc1cccc(O)c1C=O.
What is the InChIKey of 2-hydroxy-6-(4-oxobut-1-enyl)benzaldehyde?
The InChIKey is JRGUHIKTYFGSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c12-7-2-1-4-9-5-3-6-11(14)10(9)8-13/h1,3-8,14H,2H2.
What are the key properties of 2-hydroxy-6-(4-oxobut-1-enyl)benzaldehyde?
2-hydroxy-6-(4-oxobut-1-enyl)benzaldehyde has a molecular weight of 190.20 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-(4-oxobut-1-enyl)benzaldehyde is sourced from PubChem (CID 170481716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).