3-(4-methylphenyl)-1-(2,4,6-trimethylphenyl)prop-2-yn-1-one

C19H18O — CID 122375602

IUPAC3-(4-methylphenyl)-1-(2,4,6-trimethylphenyl)prop-2-yn-1-one
SMILESCc1ccc(C#CC(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C19H18O/c1-13-5-7-17(8-6-13)9-10-18(20)19-15(3)11-14(2)12-16(19)4/h5-8,11-12H,1-4H3
InChIKeyPQWXSTBUGHICAN-UHFFFAOYSA-N
MW262.35 g/mol
LogP4.15
Rot. Bonds1

About 3-(4-methylphenyl)-1-(2,4,6-trimethylphenyl)prop-2-yn-1-one

3-(4-methylphenyl)-1-(2,4,6-trimethylphenyl)prop-2-yn-1-one (PubChem CID 122375602) has the molecular formula C19H18O and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-(2,4,6-trimethylphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-(2,4,6-trimethylphenyl)prop-2-yn-1-one
PubChem CID122375602
Molecular FormulaC19H18O
Molecular Weight262.35 g/mol
Exact Mass262.14
IUPAC Name3-(4-methylphenyl)-1-(2,4,6-trimethylphenyl)prop-2-yn-1-one
SMILESCc1ccc(C#CC(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C19H18O/c1-13-5-7-17(8-6-13)9-10-18(20)19-15(3)11-14(2)12-16(19)4/h5-8,11-12H,1-4H3
InChIKeyPQWXSTBUGHICAN-UHFFFAOYSA-N
XLogP4.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 54.15
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 3-(4-methylphenyl)-1-(2,4,6-trimethylphenyl)prop-2-yn-1-one?
The IUPAC name of 3-(4-methylphenyl)-1-(2,4,6-trimethylphenyl)prop-2-yn-1-one (CID 122375602) is 3-(4-methylphenyl)-1-(2,4,6-trimethylphenyl)prop-2-yn-1-one.
What is the SMILES notation for 3-(4-methylphenyl)-1-(2,4,6-trimethylphenyl)prop-2-yn-1-one?
The canonical SMILES for 3-(4-methylphenyl)-1-(2,4,6-trimethylphenyl)prop-2-yn-1-one is Cc1ccc(C#CC(=O)c2c(C)cc(C)cc2C)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-(2,4,6-trimethylphenyl)prop-2-yn-1-one?
The InChIKey is PQWXSTBUGHICAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O/c1-13-5-7-17(8-6-13)9-10-18(20)19-15(3)11-14(2)12-16(19)4/h5-8,11-12H,1-4H3.
What are the key properties of 3-(4-methylphenyl)-1-(2,4,6-trimethylphenyl)prop-2-yn-1-one?
3-(4-methylphenyl)-1-(2,4,6-trimethylphenyl)prop-2-yn-1-one has a molecular weight of 262.35 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-(2,4,6-trimethylphenyl)prop-2-yn-1-one is sourced from PubChem (CID 122375602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).