3-(4-chlorobut-1-ynyl)-5-methylphenol

C11H11ClO — CID 170467413

IUPAC3-(4-chlorobut-1-ynyl)-5-methylphenol
SMILESCc1cc(O)cc(C#CCCCl)c1
InChIInChI=1S/C11H11ClO/c1-9-6-10(4-2-3-5-12)8-11(13)7-9/h6-8,13H,3,5H2,1H3
InChIKeyDIZXOHJLUOOKKQ-UHFFFAOYSA-N
MW194.66 g/mol
LogP2.68
Rot. Bonds1

About 3-(4-chlorobut-1-ynyl)-5-methylphenol

3-(4-chlorobut-1-ynyl)-5-methylphenol (PubChem CID 170467413) has the molecular formula C11H11ClO and a molecular weight of 194.66 g/mol. Its IUPAC name is 3-(4-chlorobut-1-ynyl)-5-methylphenol.

Molecular Properties

Compound Name3-(4-chlorobut-1-ynyl)-5-methylphenol
PubChem CID170467413
Molecular FormulaC11H11ClO
Molecular Weight194.66 g/mol
Exact Mass194.05
IUPAC Name3-(4-chlorobut-1-ynyl)-5-methylphenol
SMILESCc1cc(O)cc(C#CCCCl)c1
InChIInChI=1S/C11H11ClO/c1-9-6-10(4-2-3-5-12)8-11(13)7-9/h6-8,13H,3,5H2,1H3
InChIKeyDIZXOHJLUOOKKQ-UHFFFAOYSA-N
XLogP2.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobut-1-ynyl)-5-methylphenol?
The IUPAC name of 3-(4-chlorobut-1-ynyl)-5-methylphenol (CID 170467413) is 3-(4-chlorobut-1-ynyl)-5-methylphenol.
What is the SMILES notation for 3-(4-chlorobut-1-ynyl)-5-methylphenol?
The canonical SMILES for 3-(4-chlorobut-1-ynyl)-5-methylphenol is Cc1cc(O)cc(C#CCCCl)c1.
What is the InChIKey of 3-(4-chlorobut-1-ynyl)-5-methylphenol?
The InChIKey is DIZXOHJLUOOKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO/c1-9-6-10(4-2-3-5-12)8-11(13)7-9/h6-8,13H,3,5H2,1H3.
What are the key properties of 3-(4-chlorobut-1-ynyl)-5-methylphenol?
3-(4-chlorobut-1-ynyl)-5-methylphenol has a molecular weight of 194.66 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobut-1-ynyl)-5-methylphenol is sourced from PubChem (CID 170467413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).