4-(3-hydroxy-2-methylphenyl)but-3-enal

C11H12O2 — CID 170481478

IUPAC4-(3-hydroxy-2-methylphenyl)but-3-enal
SMILESCc1c(O)cccc1C=CCC=O
InChIInChI=1S/C11H12O2/c1-9-10(5-2-3-8-12)6-4-7-11(9)13/h2,4-8,13H,3H2,1H3
InChIKeyXNYUVHWHCLOPOA-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.30
Rot. Bonds3

About 4-(3-hydroxy-2-methylphenyl)but-3-enal

4-(3-hydroxy-2-methylphenyl)but-3-enal (PubChem CID 170481478) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 4-(3-hydroxy-2-methylphenyl)but-3-enal.

Molecular Properties

Compound Name4-(3-hydroxy-2-methylphenyl)but-3-enal
PubChem CID170481478
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name4-(3-hydroxy-2-methylphenyl)but-3-enal
SMILESCc1c(O)cccc1C=CCC=O
InChIInChI=1S/C11H12O2/c1-9-10(5-2-3-8-12)6-4-7-11(9)13/h2,4-8,13H,3H2,1H3
InChIKeyXNYUVHWHCLOPOA-UHFFFAOYSA-N
XLogP2.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-2-methylphenyl)but-3-enal?
The IUPAC name of 4-(3-hydroxy-2-methylphenyl)but-3-enal (CID 170481478) is 4-(3-hydroxy-2-methylphenyl)but-3-enal.
What is the SMILES notation for 4-(3-hydroxy-2-methylphenyl)but-3-enal?
The canonical SMILES for 4-(3-hydroxy-2-methylphenyl)but-3-enal is Cc1c(O)cccc1C=CCC=O.
What is the InChIKey of 4-(3-hydroxy-2-methylphenyl)but-3-enal?
The InChIKey is XNYUVHWHCLOPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-9-10(5-2-3-8-12)6-4-7-11(9)13/h2,4-8,13H,3H2,1H3.
What are the key properties of 4-(3-hydroxy-2-methylphenyl)but-3-enal?
4-(3-hydroxy-2-methylphenyl)but-3-enal has a molecular weight of 176.21 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-2-methylphenyl)but-3-enal is sourced from PubChem (CID 170481478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).