1-(4-chlorophenyl)-2-ethyl-2-methylbut-3-yn-1-ol

C13H15ClO — CID 100937923

IUPAC1-(4-chlorophenyl)-2-ethyl-2-methylbut-3-yn-1-ol
SMILESC#CC(C)(CC)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO/c1-4-13(3,5-2)12(15)10-6-8-11(14)9-7-10/h1,6-9,12,15H,5H2,2-3H3
InChIKeyHUWKEGWELBASLX-UHFFFAOYSA-N
MW222.72 g/mol
LogP3.42
Rot. Bonds3

About 1-(4-chlorophenyl)-2-ethyl-2-methylbut-3-yn-1-ol

1-(4-chlorophenyl)-2-ethyl-2-methylbut-3-yn-1-ol (PubChem CID 100937923) has the molecular formula C13H15ClO and a molecular weight of 222.72 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-ethyl-2-methylbut-3-yn-1-ol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-ethyl-2-methylbut-3-yn-1-ol
PubChem CID100937923
Molecular FormulaC13H15ClO
Molecular Weight222.72 g/mol
Exact Mass222.08
IUPAC Name1-(4-chlorophenyl)-2-ethyl-2-methylbut-3-yn-1-ol
SMILESC#CC(C)(CC)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO/c1-4-13(3,5-2)12(15)10-6-8-11(14)9-7-10/h1,6-9,12,15H,5H2,2-3H3
InChIKeyHUWKEGWELBASLX-UHFFFAOYSA-N
XLogP3.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 53.42
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 1-(4-chlorophenyl)-2-ethyl-2-methylbut-3-yn-1-ol?
The IUPAC name of 1-(4-chlorophenyl)-2-ethyl-2-methylbut-3-yn-1-ol (CID 100937923) is 1-(4-chlorophenyl)-2-ethyl-2-methylbut-3-yn-1-ol.
What is the SMILES notation for 1-(4-chlorophenyl)-2-ethyl-2-methylbut-3-yn-1-ol?
The canonical SMILES for 1-(4-chlorophenyl)-2-ethyl-2-methylbut-3-yn-1-ol is C#CC(C)(CC)C(O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-ethyl-2-methylbut-3-yn-1-ol?
The InChIKey is HUWKEGWELBASLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO/c1-4-13(3,5-2)12(15)10-6-8-11(14)9-7-10/h1,6-9,12,15H,5H2,2-3H3.
What are the key properties of 1-(4-chlorophenyl)-2-ethyl-2-methylbut-3-yn-1-ol?
1-(4-chlorophenyl)-2-ethyl-2-methylbut-3-yn-1-ol has a molecular weight of 222.72 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-ethyl-2-methylbut-3-yn-1-ol is sourced from PubChem (CID 100937923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).