1-but-3-enyl-1-(chloromethyl)cyclohexane

C11H19Cl — CID 165443201

IUPAC1-but-3-enyl-1-(chloromethyl)cyclohexane
SMILESC=CCCC1(CCl)CCCCC1
InChIInChI=1S/C11H19Cl/c1-2-3-7-11(10-12)8-5-4-6-9-11/h2H,1,3-10H2
InChIKeySOTKJRCRYFQSBZ-UHFFFAOYSA-N
MW186.73 g/mol
LogP4.14
Rot. Bonds4

About 1-but-3-enyl-1-(chloromethyl)cyclohexane

1-but-3-enyl-1-(chloromethyl)cyclohexane (PubChem CID 165443201) has the molecular formula C11H19Cl and a molecular weight of 186.73 g/mol. Its IUPAC name is 1-but-3-enyl-1-(chloromethyl)cyclohexane.

Molecular Properties

Compound Name1-but-3-enyl-1-(chloromethyl)cyclohexane
PubChem CID165443201
Molecular FormulaC11H19Cl
Molecular Weight186.73 g/mol
Exact Mass186.12
IUPAC Name1-but-3-enyl-1-(chloromethyl)cyclohexane
SMILESC=CCCC1(CCl)CCCCC1
InChIInChI=1S/C11H19Cl/c1-2-3-7-11(10-12)8-5-4-6-9-11/h2H,1,3-10H2
InChIKeySOTKJRCRYFQSBZ-UHFFFAOYSA-N
XLogP4.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.73
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-1-(chloromethyl)cyclohexane?
The IUPAC name of 1-but-3-enyl-1-(chloromethyl)cyclohexane (CID 165443201) is 1-but-3-enyl-1-(chloromethyl)cyclohexane.
What is the SMILES notation for 1-but-3-enyl-1-(chloromethyl)cyclohexane?
The canonical SMILES for 1-but-3-enyl-1-(chloromethyl)cyclohexane is C=CCCC1(CCl)CCCCC1.
What is the InChIKey of 1-but-3-enyl-1-(chloromethyl)cyclohexane?
The InChIKey is SOTKJRCRYFQSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19Cl/c1-2-3-7-11(10-12)8-5-4-6-9-11/h2H,1,3-10H2.
What are the key properties of 1-but-3-enyl-1-(chloromethyl)cyclohexane?
1-but-3-enyl-1-(chloromethyl)cyclohexane has a molecular weight of 186.73 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-1-(chloromethyl)cyclohexane is sourced from PubChem (CID 165443201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).