5-hydroxy-2-(4-oxobutan-2-yl)benzaldehyde

C11H12O3 — CID 117282912

IUPAC5-hydroxy-2-(4-oxobutan-2-yl)benzaldehyde
SMILESCC(CC=O)c1ccc(O)cc1C=O
InChIInChI=1S/C11H12O3/c1-8(4-5-12)11-3-2-10(14)6-9(11)7-13/h2-3,5-8,14H,4H2,1H3
InChIKeyIXBDYMCLYPCODU-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.90
Rot. Bonds4

About 5-hydroxy-2-(4-oxobutan-2-yl)benzaldehyde

5-hydroxy-2-(4-oxobutan-2-yl)benzaldehyde (PubChem CID 117282912) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 5-hydroxy-2-(4-oxobutan-2-yl)benzaldehyde.

Molecular Properties

Compound Name5-hydroxy-2-(4-oxobutan-2-yl)benzaldehyde
PubChem CID117282912
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name5-hydroxy-2-(4-oxobutan-2-yl)benzaldehyde
SMILESCC(CC=O)c1ccc(O)cc1C=O
InChIInChI=1S/C11H12O3/c1-8(4-5-12)11-3-2-10(14)6-9(11)7-13/h2-3,5-8,14H,4H2,1H3
InChIKeyIXBDYMCLYPCODU-UHFFFAOYSA-N
XLogP1.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.90
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 5-hydroxy-2-(4-oxobutan-2-yl)benzaldehyde?
The IUPAC name of 5-hydroxy-2-(4-oxobutan-2-yl)benzaldehyde (CID 117282912) is 5-hydroxy-2-(4-oxobutan-2-yl)benzaldehyde.
What is the SMILES notation for 5-hydroxy-2-(4-oxobutan-2-yl)benzaldehyde?
The canonical SMILES for 5-hydroxy-2-(4-oxobutan-2-yl)benzaldehyde is CC(CC=O)c1ccc(O)cc1C=O.
What is the InChIKey of 5-hydroxy-2-(4-oxobutan-2-yl)benzaldehyde?
The InChIKey is IXBDYMCLYPCODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-8(4-5-12)11-3-2-10(14)6-9(11)7-13/h2-3,5-8,14H,4H2,1H3.
What are the key properties of 5-hydroxy-2-(4-oxobutan-2-yl)benzaldehyde?
5-hydroxy-2-(4-oxobutan-2-yl)benzaldehyde has a molecular weight of 192.21 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(4-oxobutan-2-yl)benzaldehyde is sourced from PubChem (CID 117282912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).