2-methyl-3-phenylbut-3-enal

C11H12O — CID 22151894

IUPAC2-methyl-3-phenylbut-3-enal
SMILESC=C(c1ccccc1)C(C)C=O
InChIInChI=1S/C11H12O/c1-9(8-12)10(2)11-6-4-3-5-7-11/h3-9H,2H2,1H3
InChIKeyLEMBUJXCBHMNPR-UHFFFAOYSA-N
MW160.22 g/mol
LogP2.53
Rot. Bonds3

About 2-methyl-3-phenylbut-3-enal

2-methyl-3-phenylbut-3-enal (PubChem CID 22151894) has the molecular formula C11H12O and a molecular weight of 160.22 g/mol. Its IUPAC name is 2-methyl-3-phenylbut-3-enal.

Molecular Properties

Compound Name2-methyl-3-phenylbut-3-enal
PubChem CID22151894
Molecular FormulaC11H12O
Molecular Weight160.22 g/mol
Exact Mass160.09
IUPAC Name2-methyl-3-phenylbut-3-enal
SMILESC=C(c1ccccc1)C(C)C=O
InChIInChI=1S/C11H12O/c1-9(8-12)10(2)11-6-4-3-5-7-11/h3-9H,2H2,1H3
InChIKeyLEMBUJXCBHMNPR-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
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 2-methyl-3-phenylbut-3-enal?
The IUPAC name of 2-methyl-3-phenylbut-3-enal (CID 22151894) is 2-methyl-3-phenylbut-3-enal.
What is the SMILES notation for 2-methyl-3-phenylbut-3-enal?
The canonical SMILES for 2-methyl-3-phenylbut-3-enal is C=C(c1ccccc1)C(C)C=O.
What is the InChIKey of 2-methyl-3-phenylbut-3-enal?
The InChIKey is LEMBUJXCBHMNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O/c1-9(8-12)10(2)11-6-4-3-5-7-11/h3-9H,2H2,1H3.
What are the key properties of 2-methyl-3-phenylbut-3-enal?
2-methyl-3-phenylbut-3-enal has a molecular weight of 160.22 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenylbut-3-enal is sourced from PubChem (CID 22151894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).