4-methyl-4,6-diphenylhex-5-yn-2-one

C19H18O — CID 101125252

IUPAC4-methyl-4,6-diphenylhex-5-yn-2-one
SMILESCC(=O)CC(C)(C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C19H18O/c1-16(20)15-19(2,18-11-7-4-8-12-18)14-13-17-9-5-3-6-10-17/h3-12H,15H2,1-2H3
InChIKeyOWWSVNVYGHKETJ-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.98
Rot. Bonds3

About 4-methyl-4,6-diphenylhex-5-yn-2-one

4-methyl-4,6-diphenylhex-5-yn-2-one (PubChem CID 101125252) has the molecular formula C19H18O and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-methyl-4,6-diphenylhex-5-yn-2-one.

Molecular Properties

Compound Name4-methyl-4,6-diphenylhex-5-yn-2-one
PubChem CID101125252
Molecular FormulaC19H18O
Molecular Weight262.35 g/mol
Exact Mass262.14
IUPAC Name4-methyl-4,6-diphenylhex-5-yn-2-one
SMILESCC(=O)CC(C)(C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C19H18O/c1-16(20)15-19(2,18-11-7-4-8-12-18)14-13-17-9-5-3-6-10-17/h3-12H,15H2,1-2H3
InChIKeyOWWSVNVYGHKETJ-UHFFFAOYSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4,6-diphenylhex-5-yn-2-one?
The IUPAC name of 4-methyl-4,6-diphenylhex-5-yn-2-one (CID 101125252) is 4-methyl-4,6-diphenylhex-5-yn-2-one.
What is the SMILES notation for 4-methyl-4,6-diphenylhex-5-yn-2-one?
The canonical SMILES for 4-methyl-4,6-diphenylhex-5-yn-2-one is CC(=O)CC(C)(C#Cc1ccccc1)c1ccccc1.
What is the InChIKey of 4-methyl-4,6-diphenylhex-5-yn-2-one?
The InChIKey is OWWSVNVYGHKETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O/c1-16(20)15-19(2,18-11-7-4-8-12-18)14-13-17-9-5-3-6-10-17/h3-12H,15H2,1-2H3.
What are the key properties of 4-methyl-4,6-diphenylhex-5-yn-2-one?
4-methyl-4,6-diphenylhex-5-yn-2-one has a molecular weight of 262.35 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4,6-diphenylhex-5-yn-2-one is sourced from PubChem (CID 101125252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).