3-methyl-4-phenylbut-3-enal

C11H12O — CID 54262420

IUPAC3-methyl-4-phenylbut-3-enal
SMILESCC(=Cc1ccccc1)CC=O
InChIInChI=1S/C11H12O/c1-10(7-8-12)9-11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3
InChIKeyREKWEDTZBBOFEN-UHFFFAOYSA-N
MW160.22 g/mol
LogP2.68
Rot. Bonds3

About 3-methyl-4-phenylbut-3-enal

3-methyl-4-phenylbut-3-enal (PubChem CID 54262420) has the molecular formula C11H12O and a molecular weight of 160.22 g/mol. Its IUPAC name is 3-methyl-4-phenylbut-3-enal.

Molecular Properties

Compound Name3-methyl-4-phenylbut-3-enal
PubChem CID54262420
Molecular FormulaC11H12O
Molecular Weight160.22 g/mol
Exact Mass160.09
IUPAC Name3-methyl-4-phenylbut-3-enal
SMILESCC(=Cc1ccccc1)CC=O
InChIInChI=1S/C11H12O/c1-10(7-8-12)9-11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3
InChIKeyREKWEDTZBBOFEN-UHFFFAOYSA-N
XLogP2.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-phenylbut-3-enal?
The IUPAC name of 3-methyl-4-phenylbut-3-enal (CID 54262420) is 3-methyl-4-phenylbut-3-enal.
What is the SMILES notation for 3-methyl-4-phenylbut-3-enal?
The canonical SMILES for 3-methyl-4-phenylbut-3-enal is CC(=Cc1ccccc1)CC=O.
What is the InChIKey of 3-methyl-4-phenylbut-3-enal?
The InChIKey is REKWEDTZBBOFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O/c1-10(7-8-12)9-11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3.
What are the key properties of 3-methyl-4-phenylbut-3-enal?
3-methyl-4-phenylbut-3-enal has a molecular weight of 160.22 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-phenylbut-3-enal is sourced from PubChem (CID 54262420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).