2-(3,4-dimethylphenyl)but-3-yn-2-ol

C12H14O — CID 64915958

IUPAC2-(3,4-dimethylphenyl)but-3-yn-2-ol
SMILESC#CC(C)(O)c1ccc(C)c(C)c1
InChIInChI=1S/C12H14O/c1-5-12(4,13)11-7-6-9(2)10(3)8-11/h1,6-8,13H,2-4H3
InChIKeyZYZKKEIQVYSNSY-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.14
Rot. Bonds1

About 2-(3,4-dimethylphenyl)but-3-yn-2-ol

2-(3,4-dimethylphenyl)but-3-yn-2-ol (PubChem CID 64915958) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)but-3-yn-2-ol.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)but-3-yn-2-ol
PubChem CID64915958
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name2-(3,4-dimethylphenyl)but-3-yn-2-ol
SMILESC#CC(C)(O)c1ccc(C)c(C)c1
InChIInChI=1S/C12H14O/c1-5-12(4,13)11-7-6-9(2)10(3)8-11/h1,6-8,13H,2-4H3
InChIKeyZYZKKEIQVYSNSY-UHFFFAOYSA-N
XLogP2.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-methylphenyl)but-3-yn-2-ol
CID 51720513
2-(3-chlorophenyl)but-3-yn-2-ol
CID 64915364
1-(3,4-dimethylphenyl)-1-[2-(trifluoromethyl)phenyl]ethanol
CID 62801465
(2S)-2-(3,4-dimethylphenyl)-3-methylbutan-2-ol
CID 94334038
3-(3,4-dimethylphenyl)-3-hydroxy-2,2-dimethylbutanenitrile
CID 79129204
2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 14438707
1-(2,4-dimethylphenyl)-1-(3,4-dimethylphenyl)ethanol
CID 62801838
5-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-2-methylphenol
CID 161235040
2-(3,4-dimethylphenyl)-2-methylpropanal
CID 59042198
1-(3,4-dimethylphenyl)-1-(3-fluoro-5-methylphenyl)ethanol
CID 79692579
2-(3,4-dimethylphenyl)-1-ethoxypropan-2-ol
CID 79568334
3-methylpent-1-yn-3-ol;2-phenylbut-3-yn-2-ol
CID 158116279

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)but-3-yn-2-ol?
The IUPAC name of 2-(3,4-dimethylphenyl)but-3-yn-2-ol (CID 64915958) is 2-(3,4-dimethylphenyl)but-3-yn-2-ol.
What is the SMILES notation for 2-(3,4-dimethylphenyl)but-3-yn-2-ol?
The canonical SMILES for 2-(3,4-dimethylphenyl)but-3-yn-2-ol is C#CC(C)(O)c1ccc(C)c(C)c1.
What is the InChIKey of 2-(3,4-dimethylphenyl)but-3-yn-2-ol?
The InChIKey is ZYZKKEIQVYSNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-5-12(4,13)11-7-6-9(2)10(3)8-11/h1,6-8,13H,2-4H3.
What are the key properties of 2-(3,4-dimethylphenyl)but-3-yn-2-ol?
2-(3,4-dimethylphenyl)but-3-yn-2-ol has a molecular weight of 174.24 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)but-3-yn-2-ol is sourced from PubChem (CID 64915958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).