1-(3,4-dimethylphenyl)but-3-yn-1-one

C12H12O — CID 114962056

IUPAC1-(3,4-dimethylphenyl)but-3-yn-1-one
SMILESC#CCC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C12H12O/c1-4-5-12(13)11-7-6-9(2)10(3)8-11/h1,6-8H,5H2,2-3H3
InChIKeyZYEJNCRCYGQHGZ-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.51
Rot. Bonds2

About 1-(3,4-dimethylphenyl)but-3-yn-1-one

1-(3,4-dimethylphenyl)but-3-yn-1-one (PubChem CID 114962056) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)but-3-yn-1-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)but-3-yn-1-one
PubChem CID114962056
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name1-(3,4-dimethylphenyl)but-3-yn-1-one
SMILESC#CCC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C12H12O/c1-4-5-12(13)11-7-6-9(2)10(3)8-11/h1,6-8H,5H2,2-3H3
InChIKeyZYEJNCRCYGQHGZ-UHFFFAOYSA-N
XLogP2.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.51
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

1-(3,4-dimethylphenyl)-2-sulfanylethanone
CID 82125292
1-(3,4-dimethylphenyl)-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]selanylethanone
CID 135086680
1-(2-methyl-4-pyridinyl)but-3-yn-1-one
CID 106754540
3,4-dimethyl-N-pent-4-ynylbenzamide
CID 103708908
5-(3,4-dimethylphenyl)-5-oxopentanenitrile
CID 82076500
1-(3,4-dimethylphenyl)-2-(ethylamino)ethanone
CID 82101255
4-amino-1-(3,4-dimethylphenyl)butan-1-one
CID 55267484
1-(4-fluoro-3-methylphenyl)pent-4-yn-1-one
CID 63656708
1-(3-fluoro-4-methylphenyl)pent-4-yn-1-one
CID 63656892
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
1-(4-amino-3-bromophenyl)but-3-yn-1-one
CID 116581965

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)but-3-yn-1-one?
The IUPAC name of 1-(3,4-dimethylphenyl)but-3-yn-1-one (CID 114962056) is 1-(3,4-dimethylphenyl)but-3-yn-1-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)but-3-yn-1-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)but-3-yn-1-one is C#CCC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)but-3-yn-1-one?
The InChIKey is ZYEJNCRCYGQHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O/c1-4-5-12(13)11-7-6-9(2)10(3)8-11/h1,6-8H,5H2,2-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)but-3-yn-1-one?
1-(3,4-dimethylphenyl)but-3-yn-1-one has a molecular weight of 172.23 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)but-3-yn-1-one is sourced from PubChem (CID 114962056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).