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

C13H14O — CID 114962026

IUPAC1-(2,4,6-trimethylphenyl)but-3-yn-1-one
SMILESC#CCC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C13H14O/c1-5-6-12(14)13-10(3)7-9(2)8-11(13)4/h1,7-8H,6H2,2-4H3
InChIKeyACYUIFQQUSFBOZ-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.82
Rot. Bonds2

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

1-(2,4,6-trimethylphenyl)but-3-yn-1-one (PubChem CID 114962026) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is 1-(2,4,6-trimethylphenyl)but-3-yn-1-one.

Molecular Properties

Compound Name1-(2,4,6-trimethylphenyl)but-3-yn-1-one
PubChem CID114962026
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name1-(2,4,6-trimethylphenyl)but-3-yn-1-one
SMILESC#CCC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C13H14O/c1-5-6-12(14)13-10(3)7-9(2)8-11(13)4/h1,7-8H,6H2,2-4H3
InChIKeyACYUIFQQUSFBOZ-UHFFFAOYSA-N
XLogP2.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Acetylnaphthalene
CID 7122
p-METHYLACETOPHENONE
CID 8500
2,4,6-Trimethylbenzaldehyde
CID 10254
2,4-Dimethylacetophenone
CID 6985
2-Methylacetophenone
CID 11340
2,4-Dimethylbenzaldehyde
CID 61814
Ethanone, 1-(2,4,6-trimethylphenyl)-
CID 15461
4-Isopropylacetophenone
CID 12578
Capillin
CID 10321
4'-Ethylacetophenone
CID 13642
1-(4-Ethylphenyl)propan-1-one
CID 583750
7-Acetyl-6-ethyl-1,1,4,4-tetramethyltetralin
CID 6930

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-trimethylphenyl)but-3-yn-1-one?
The IUPAC name of 1-(2,4,6-trimethylphenyl)but-3-yn-1-one (CID 114962026) is 1-(2,4,6-trimethylphenyl)but-3-yn-1-one.
What is the SMILES notation for 1-(2,4,6-trimethylphenyl)but-3-yn-1-one?
The canonical SMILES for 1-(2,4,6-trimethylphenyl)but-3-yn-1-one is C#CCC(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of 1-(2,4,6-trimethylphenyl)but-3-yn-1-one?
The InChIKey is ACYUIFQQUSFBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O/c1-5-6-12(14)13-10(3)7-9(2)8-11(13)4/h1,7-8H,6H2,2-4H3.
What are the key properties of 1-(2,4,6-trimethylphenyl)but-3-yn-1-one?
1-(2,4,6-trimethylphenyl)but-3-yn-1-one has a molecular weight of 186.25 g/mol, XLogP of 2.82, 2 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)but-3-yn-1-one is sourced from PubChem (CID 114962026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).