3-(2-methoxyphenyl)but-2-enal

C11H12O2 — CID 74217531

IUPAC3-(2-methoxyphenyl)but-2-enal
SMILESCOc1ccccc1C(C)=CC=O
InChIInChI=1S/C11H12O2/c1-9(7-8-12)10-5-3-4-6-11(10)13-2/h3-8H,1-2H3
InChIKeyWKNPNRHRDCIORF-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.30
Rot. Bonds3

About 3-(2-methoxyphenyl)but-2-enal

3-(2-methoxyphenyl)but-2-enal (PubChem CID 74217531) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)but-2-enal.

Molecular Properties

Compound Name3-(2-methoxyphenyl)but-2-enal
PubChem CID74217531
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name3-(2-methoxyphenyl)but-2-enal
SMILESCOc1ccccc1C(C)=CC=O
InChIInChI=1S/C11H12O2/c1-9(7-8-12)10-5-3-4-6-11(10)13-2/h3-8H,1-2H3
InChIKeyWKNPNRHRDCIORF-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
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 ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 135043978
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1,3-bis(2-methoxyphenyl)propane-1,3-dione
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1-methoxy-2-[(E)-undec-2-en-2-yl]benzene
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CID 18793456

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)but-2-enal?
The IUPAC name of 3-(2-methoxyphenyl)but-2-enal (CID 74217531) is 3-(2-methoxyphenyl)but-2-enal.
What is the SMILES notation for 3-(2-methoxyphenyl)but-2-enal?
The canonical SMILES for 3-(2-methoxyphenyl)but-2-enal is COc1ccccc1C(C)=CC=O.
What is the InChIKey of 3-(2-methoxyphenyl)but-2-enal?
The InChIKey is WKNPNRHRDCIORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-9(7-8-12)10-5-3-4-6-11(10)13-2/h3-8H,1-2H3.
What are the key properties of 3-(2-methoxyphenyl)but-2-enal?
3-(2-methoxyphenyl)but-2-enal has a molecular weight of 176.21 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)but-2-enal is sourced from PubChem (CID 74217531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).