3-(4-chlorobut-1-enyl)-2-methylphenol

C11H13ClO — CID 154254910

IUPAC3-(4-chlorobut-1-enyl)-2-methylphenol
SMILESCc1c(O)cccc1C=CCCCl
InChIInChI=1S/C11H13ClO/c1-9-10(5-2-3-8-12)6-4-7-11(9)13/h2,4-7,13H,3,8H2,1H3
InChIKeyYJHWDVFVZLUMAG-UHFFFAOYSA-N
MW196.68 g/mol
LogP3.34
Rot. Bonds3

About 3-(4-chlorobut-1-enyl)-2-methylphenol

3-(4-chlorobut-1-enyl)-2-methylphenol (PubChem CID 154254910) has the molecular formula C11H13ClO and a molecular weight of 196.68 g/mol. Its IUPAC name is 3-(4-chlorobut-1-enyl)-2-methylphenol.

Molecular Properties

Compound Name3-(4-chlorobut-1-enyl)-2-methylphenol
PubChem CID154254910
Molecular FormulaC11H13ClO
Molecular Weight196.68 g/mol
Exact Mass196.07
IUPAC Name3-(4-chlorobut-1-enyl)-2-methylphenol
SMILESCc1c(O)cccc1C=CCCCl
InChIInChI=1S/C11H13ClO/c1-9-10(5-2-3-8-12)6-4-7-11(9)13/h2,4-7,13H,3,8H2,1H3
InChIKeyYJHWDVFVZLUMAG-UHFFFAOYSA-N
XLogP3.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobut-1-enyl)-2-methylphenol?
The IUPAC name of 3-(4-chlorobut-1-enyl)-2-methylphenol (CID 154254910) is 3-(4-chlorobut-1-enyl)-2-methylphenol.
What is the SMILES notation for 3-(4-chlorobut-1-enyl)-2-methylphenol?
The canonical SMILES for 3-(4-chlorobut-1-enyl)-2-methylphenol is Cc1c(O)cccc1C=CCCCl.
What is the InChIKey of 3-(4-chlorobut-1-enyl)-2-methylphenol?
The InChIKey is YJHWDVFVZLUMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO/c1-9-10(5-2-3-8-12)6-4-7-11(9)13/h2,4-7,13H,3,8H2,1H3.
What are the key properties of 3-(4-chlorobut-1-enyl)-2-methylphenol?
3-(4-chlorobut-1-enyl)-2-methylphenol has a molecular weight of 196.68 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobut-1-enyl)-2-methylphenol is sourced from PubChem (CID 154254910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).