4-(3-chloro-4-methylphenyl)-2-methylbut-3-yn-2-ol

C12H13ClO — CID 103920568

IUPAC4-(3-chloro-4-methylphenyl)-2-methylbut-3-yn-2-ol
SMILESCc1ccc(C#CC(C)(C)O)cc1Cl
InChIInChI=1S/C12H13ClO/c1-9-4-5-10(8-11(9)13)6-7-12(2,3)14/h4-5,8,14H,1-3H3
InChIKeyATJSXSGGUIAZLY-UHFFFAOYSA-N
MW208.69 g/mol
LogP2.77
Rot. Bonds

About 4-(3-chloro-4-methylphenyl)-2-methylbut-3-yn-2-ol

4-(3-chloro-4-methylphenyl)-2-methylbut-3-yn-2-ol (PubChem CID 103920568) has the molecular formula C12H13ClO and a molecular weight of 208.69 g/mol. Its IUPAC name is 4-(3-chloro-4-methylphenyl)-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-(3-chloro-4-methylphenyl)-2-methylbut-3-yn-2-ol
PubChem CID103920568
Molecular FormulaC12H13ClO
Molecular Weight208.69 g/mol
Exact Mass208.07
IUPAC Name4-(3-chloro-4-methylphenyl)-2-methylbut-3-yn-2-ol
SMILESCc1ccc(C#CC(C)(C)O)cc1Cl
InChIInChI=1S/C12H13ClO/c1-9-4-5-10(8-11(9)13)6-7-12(2,3)14/h4-5,8,14H,1-3H3
InChIKeyATJSXSGGUIAZLY-UHFFFAOYSA-N
XLogP2.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methylphenyl)-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-(3-chloro-4-methylphenyl)-2-methylbut-3-yn-2-ol (CID 103920568) is 4-(3-chloro-4-methylphenyl)-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-(3-chloro-4-methylphenyl)-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-(3-chloro-4-methylphenyl)-2-methylbut-3-yn-2-ol is Cc1ccc(C#CC(C)(C)O)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methylphenyl)-2-methylbut-3-yn-2-ol?
The InChIKey is ATJSXSGGUIAZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO/c1-9-4-5-10(8-11(9)13)6-7-12(2,3)14/h4-5,8,14H,1-3H3.
What are the key properties of 4-(3-chloro-4-methylphenyl)-2-methylbut-3-yn-2-ol?
4-(3-chloro-4-methylphenyl)-2-methylbut-3-yn-2-ol has a molecular weight of 208.69 g/mol, XLogP of 2.77, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylphenyl)-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 103920568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).