4-(5-chloro-2-methylphenyl)but-3-yn-2-ol

C11H11ClO — CID 130055698

IUPAC4-(5-chloro-2-methylphenyl)but-3-yn-2-ol
SMILESCc1ccc(Cl)cc1C#CC(C)O
InChIInChI=1S/C11H11ClO/c1-8-3-6-11(12)7-10(8)5-4-9(2)13/h3,6-7,9,13H,1-2H3
InChIKeyKAMHZXGLAYGUFL-UHFFFAOYSA-N
MW194.66 g/mol
LogP2.38
Rot. Bonds

About 4-(5-chloro-2-methylphenyl)but-3-yn-2-ol

4-(5-chloro-2-methylphenyl)but-3-yn-2-ol (PubChem CID 130055698) has the molecular formula C11H11ClO and a molecular weight of 194.66 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)but-3-yn-2-ol.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)but-3-yn-2-ol
PubChem CID130055698
Molecular FormulaC11H11ClO
Molecular Weight194.66 g/mol
Exact Mass194.05
IUPAC Name4-(5-chloro-2-methylphenyl)but-3-yn-2-ol
SMILESCc1ccc(Cl)cc1C#CC(C)O
InChIInChI=1S/C11H11ClO/c1-8-3-6-11(12)7-10(8)5-4-9(2)13/h3,6-7,9,13H,1-2H3
InChIKeyKAMHZXGLAYGUFL-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
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

1-bromo-4-chloro-2-[2-(5-chloro-2-methylphenyl)ethynyl]benzene
CID 134273122
4-(4-fluoro-3-methylphenyl)but-3-yn-2-ol
CID 130055776
5-(5-chloro-2-methylphenyl)pent-4-yn-1-ol
CID 22678106
4-[4-(4-chlorophenyl)phenyl]but-3-yn-2-ol
CID 21322299
1-(5-fluoro-2-methylphenyl)-4-methylpent-1-yn-3-ol
CID 130055794
4-(5-chloro-2-methylphenyl)-N-methylbut-3-yn-1-amine
CID 170463823
4-chloro-2-hydroxysulfanyl-1-methylbenzene
CID 134260443
(1S,2R)-2-amino-1-(5-chloro-2-methylphenyl)propan-1-ol
CID 131146815
(1R,2R)-1-amino-1-(5-chloro-2-methylphenyl)propan-2-ol
CID 130778314
(1S,2R)-1-amino-1-(5-chloro-2-methylphenyl)propan-2-ol
CID 130742251
1-(5-chloro-2-methylphenoxy)propan-2-ol
CID 21423645
(2S)-2-(5-chloro-2-methylphenyl)-3-methylbutan-2-ol
CID 97294242

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)but-3-yn-2-ol?
The IUPAC name of 4-(5-chloro-2-methylphenyl)but-3-yn-2-ol (CID 130055698) is 4-(5-chloro-2-methylphenyl)but-3-yn-2-ol.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)but-3-yn-2-ol?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)but-3-yn-2-ol is Cc1ccc(Cl)cc1C#CC(C)O.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)but-3-yn-2-ol?
The InChIKey is KAMHZXGLAYGUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO/c1-8-3-6-11(12)7-10(8)5-4-9(2)13/h3,6-7,9,13H,1-2H3.
What are the key properties of 4-(5-chloro-2-methylphenyl)but-3-yn-2-ol?
4-(5-chloro-2-methylphenyl)but-3-yn-2-ol has a molecular weight of 194.66 g/mol, XLogP of 2.38, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylphenyl)but-3-yn-2-ol is sourced from PubChem (CID 130055698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).