5-methyl-3-phenylhex-4-en-2-one

C13H16O — CID 10559533

IUPAC5-methyl-3-phenylhex-4-en-2-one
SMILESCC(=O)C(C=C(C)C)c1ccccc1
InChIInChI=1S/C13H16O/c1-10(2)9-13(11(3)14)12-7-5-4-6-8-12/h4-9,13H,1-3H3
InChIKeyKLHLQYMADCSUCZ-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.33
Rot. Bonds3

About 5-methyl-3-phenylhex-4-en-2-one

5-methyl-3-phenylhex-4-en-2-one (PubChem CID 10559533) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 5-methyl-3-phenylhex-4-en-2-one.

Molecular Properties

Compound Name5-methyl-3-phenylhex-4-en-2-one
PubChem CID10559533
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name5-methyl-3-phenylhex-4-en-2-one
SMILESCC(=O)C(C=C(C)C)c1ccccc1
InChIInChI=1S/C13H16O/c1-10(2)9-13(11(3)14)12-7-5-4-6-8-12/h4-9,13H,1-3H3
InChIKeyKLHLQYMADCSUCZ-UHFFFAOYSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-phenylhex-4-en-2-one?
The IUPAC name of 5-methyl-3-phenylhex-4-en-2-one (CID 10559533) is 5-methyl-3-phenylhex-4-en-2-one.
What is the SMILES notation for 5-methyl-3-phenylhex-4-en-2-one?
The canonical SMILES for 5-methyl-3-phenylhex-4-en-2-one is CC(=O)C(C=C(C)C)c1ccccc1.
What is the InChIKey of 5-methyl-3-phenylhex-4-en-2-one?
The InChIKey is KLHLQYMADCSUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-10(2)9-13(11(3)14)12-7-5-4-6-8-12/h4-9,13H,1-3H3.
What are the key properties of 5-methyl-3-phenylhex-4-en-2-one?
5-methyl-3-phenylhex-4-en-2-one has a molecular weight of 188.27 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-phenylhex-4-en-2-one is sourced from PubChem (CID 10559533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).