(E)-3-methyl-4-phenylbut-3-en-2-one

C11H12O — CID 5370646

IUPAC(E)-3-methyl-4-phenylbut-3-en-2-one
SMILESCC(=O)/C(C)=C/c1ccccc1
InChIInChI=1S/C11H12O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-8H,1-2H3/b9-8+
InChIKeyBQJFBHBDOAIIGS-CMDGGOBGSA-N
MW160.22 g/mol
LogP2.68
Rot. Bonds2

About (E)-3-methyl-4-phenylbut-3-en-2-one

(E)-3-methyl-4-phenylbut-3-en-2-one (PubChem CID 5370646) has the molecular formula C11H12O and a molecular weight of 160.22 g/mol. Its IUPAC name is (E)-3-methyl-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-3-methyl-4-phenylbut-3-en-2-one
PubChem CID5370646
Molecular FormulaC11H12O
Molecular Weight160.22 g/mol
Exact Mass160.09
IUPAC Name(E)-3-methyl-4-phenylbut-3-en-2-one
SMILESCC(=O)/C(C)=C/c1ccccc1
InChIInChI=1S/C11H12O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-8H,1-2H3/b9-8+
InChIKeyBQJFBHBDOAIIGS-CMDGGOBGSA-N
XLogP2.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-phenylbut-3-en-2-one?
The IUPAC name of (E)-3-methyl-4-phenylbut-3-en-2-one (CID 5370646) is (E)-3-methyl-4-phenylbut-3-en-2-one.
What is the SMILES notation for (E)-3-methyl-4-phenylbut-3-en-2-one?
The canonical SMILES for (E)-3-methyl-4-phenylbut-3-en-2-one is CC(=O)/C(C)=C/c1ccccc1.
What is the InChIKey of (E)-3-methyl-4-phenylbut-3-en-2-one?
The InChIKey is BQJFBHBDOAIIGS-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H12O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-8H,1-2H3/b9-8+.
What are the key properties of (E)-3-methyl-4-phenylbut-3-en-2-one?
(E)-3-methyl-4-phenylbut-3-en-2-one has a molecular weight of 160.22 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-phenylbut-3-en-2-one is sourced from PubChem (CID 5370646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).