4-(4-chlorophenyl)-2-methylbut-3-yn-2-ol

C11H11ClO — CID 11735713

IUPAC4-(4-chlorophenyl)-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO/c1-11(2,13)8-7-9-3-5-10(12)6-4-9/h3-6,13H,1-2H3
InChIKeyRKKBVTMMZKMCHJ-UHFFFAOYSA-N
MW194.66 g/mol
LogP2.46
Rot. Bonds

About 4-(4-chlorophenyl)-2-methylbut-3-yn-2-ol

4-(4-chlorophenyl)-2-methylbut-3-yn-2-ol (PubChem CID 11735713) has the molecular formula C11H11ClO and a molecular weight of 194.66 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-methylbut-3-yn-2-ol
PubChem CID11735713
Molecular FormulaC11H11ClO
Molecular Weight194.66 g/mol
Exact Mass194.05
IUPAC Name4-(4-chlorophenyl)-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO/c1-11(2,13)8-7-9-3-5-10(12)6-4-9/h3-6,13H,1-2H3
InChIKeyRKKBVTMMZKMCHJ-UHFFFAOYSA-N
XLogP2.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 52.46
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

4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol
CID 112554226
4-(4-chlorophenyl)-2-methylbut-3-yn-2-amine
CID 15679596
4-(4-chlorophenyl)-2-(oxiran-2-yl)but-3-yn-2-ol
CID 102516547
4-(3-chloro-4-methylphenyl)-2-methylbut-3-yn-2-ol
CID 103920568
[4-(4-chlorophenyl)piperazin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 1070449
3-(4-chlorophenyl)-1-N,1-N,1-N',1-N',1-N",1-N"-hexamethylprop-2-yne-1,1,1-triamine
CID 101179489
4-(2,5-dichlorophenyl)-2-methylbut-3-yn-2-ol
CID 23006409
1-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2,2-dimethylpropan-1-one
CID 11107572
2-methyl-4-[4-(N-phenylanilino)phenyl]but-3-yn-2-ol
CID 141072177
[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]cyanamide
CID 86047636
carbon dioxide;4-(4-ethylphenyl)-2-methylbut-3-yn-2-ol
CID 158504494
4-[4-(4-fluorophenoxy)phenyl]-2-methylbut-3-yn-2-ol
CID 21322350

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-(4-chlorophenyl)-2-methylbut-3-yn-2-ol (CID 11735713) is 4-(4-chlorophenyl)-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-(4-chlorophenyl)-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-(4-chlorophenyl)-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-methylbut-3-yn-2-ol?
The InChIKey is RKKBVTMMZKMCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO/c1-11(2,13)8-7-9-3-5-10(12)6-4-9/h3-6,13H,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-2-methylbut-3-yn-2-ol?
4-(4-chlorophenyl)-2-methylbut-3-yn-2-ol has a molecular weight of 194.66 g/mol, XLogP of 2.46, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 11735713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).