(E)-4-methyl-1-phenylpent-1-en-3-one

C12H14O — CID 5354448

IUPAC(E)-4-methyl-1-phenylpent-1-en-3-one
SMILESCC(C)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H14O/c1-10(2)12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+
InChIKeyCAXIQKXPSQYDIR-CMDGGOBGSA-N
MW174.24 g/mol
LogP2.92
Rot. Bonds3

About (E)-4-methyl-1-phenylpent-1-en-3-one

(E)-4-methyl-1-phenylpent-1-en-3-one (PubChem CID 5354448) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is (E)-4-methyl-1-phenylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-4-methyl-1-phenylpent-1-en-3-one
PubChem CID5354448
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name(E)-4-methyl-1-phenylpent-1-en-3-one
SMILESCC(C)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H14O/c1-10(2)12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+
InChIKeyCAXIQKXPSQYDIR-CMDGGOBGSA-N
XLogP2.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.92
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)-4-methyl-1-phenylpent-1-en-3-one?
The IUPAC name of (E)-4-methyl-1-phenylpent-1-en-3-one (CID 5354448) is (E)-4-methyl-1-phenylpent-1-en-3-one.
What is the SMILES notation for (E)-4-methyl-1-phenylpent-1-en-3-one?
The canonical SMILES for (E)-4-methyl-1-phenylpent-1-en-3-one is CC(C)C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-4-methyl-1-phenylpent-1-en-3-one?
The InChIKey is CAXIQKXPSQYDIR-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H14O/c1-10(2)12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+.
What are the key properties of (E)-4-methyl-1-phenylpent-1-en-3-one?
(E)-4-methyl-1-phenylpent-1-en-3-one has a molecular weight of 174.24 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-1-phenylpent-1-en-3-one is sourced from PubChem (CID 5354448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).