1-(2,4,6-trimethylphenyl)pent-2-yn-1-one

C14H16O — CID 159277248

IUPAC1-(2,4,6-trimethylphenyl)pent-2-yn-1-one
SMILESCCC#CC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C14H16O/c1-5-6-7-13(15)14-11(3)8-10(2)9-12(14)4/h8-9H,5H2,1-4H3
InChIKeyMAAPTORTGQEVHX-UHFFFAOYSA-N
MW200.28 g/mol
LogP3.21
Rot. Bonds1

About 1-(2,4,6-trimethylphenyl)pent-2-yn-1-one

1-(2,4,6-trimethylphenyl)pent-2-yn-1-one (PubChem CID 159277248) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is 1-(2,4,6-trimethylphenyl)pent-2-yn-1-one.

Molecular Properties

Compound Name1-(2,4,6-trimethylphenyl)pent-2-yn-1-one
PubChem CID159277248
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name1-(2,4,6-trimethylphenyl)pent-2-yn-1-one
SMILESCCC#CC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C14H16O/c1-5-6-7-13(15)14-11(3)8-10(2)9-12(14)4/h8-9H,5H2,1-4H3
InChIKeyMAAPTORTGQEVHX-UHFFFAOYSA-N
XLogP3.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)-1-(2,4,6-trimethylphenyl)prop-2-yn-1-one
CID 122375602
1-(2,4,6-trimethylphenyl)prop-2-yn-1-one
CID 114978604
1-(2,4,6-trimethylphenyl)but-3-yn-1-one
CID 114962026
1-(2-fluoro-4,6-dimethylphenyl)propan-1-one
CID 106880723
2-[ethyl(propyl)amino]-1-(2,4,6-trimethylphenyl)ethanone
CID 43795362
2-methoxy-1-(2,4,6-trimethylphenyl)ethanone
CID 15502799
1-(2,4,6-trimethylphenyl)ethanone;hydrochloride
CID 131862336
2,4,6-trimethylbenzoic acid;hydrochloride
CID 69338444
CID 140911137
CID 140911137
2-methyl-1-(2,4,6-trimethylphenyl)butan-1-one
CID 43159904
4-oxo-4-(2,4,6-trimethylphenyl)butanamide
CID 82079539
diethyl 3,4-bis[(2,4,6-trimethylbenzoyl)oxy]thiophene-2,5-dicarboxylate
CID 4915846

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-trimethylphenyl)pent-2-yn-1-one?
The IUPAC name of 1-(2,4,6-trimethylphenyl)pent-2-yn-1-one (CID 159277248) is 1-(2,4,6-trimethylphenyl)pent-2-yn-1-one.
What is the SMILES notation for 1-(2,4,6-trimethylphenyl)pent-2-yn-1-one?
The canonical SMILES for 1-(2,4,6-trimethylphenyl)pent-2-yn-1-one is CCC#CC(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of 1-(2,4,6-trimethylphenyl)pent-2-yn-1-one?
The InChIKey is MAAPTORTGQEVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O/c1-5-6-7-13(15)14-11(3)8-10(2)9-12(14)4/h8-9H,5H2,1-4H3.
What are the key properties of 1-(2,4,6-trimethylphenyl)pent-2-yn-1-one?
1-(2,4,6-trimethylphenyl)pent-2-yn-1-one has a molecular weight of 200.28 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-trimethylphenyl)pent-2-yn-1-one is sourced from PubChem (CID 159277248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).