1-(4-chlorobut-2-enoxy)-3-ethylcyclohexane

C12H21ClO — CID 77051885

IUPAC1-(4-chlorobut-2-enoxy)-3-ethylcyclohexane
SMILESCCC1CCCC(OCC=CCCl)C1
InChIInChI=1S/C12H21ClO/c1-2-11-6-5-7-12(10-11)14-9-4-3-8-13/h3-4,11-12H,2,5-10H2,1H3
InChIKeyYEZSAGJKAFHNBC-UHFFFAOYSA-N
MW216.75 g/mol
LogP3.77
Rot. Bonds5

About 1-(4-chlorobut-2-enoxy)-3-ethylcyclohexane

1-(4-chlorobut-2-enoxy)-3-ethylcyclohexane (PubChem CID 77051885) has the molecular formula C12H21ClO and a molecular weight of 216.75 g/mol. Its IUPAC name is 1-(4-chlorobut-2-enoxy)-3-ethylcyclohexane.

Molecular Properties

Compound Name1-(4-chlorobut-2-enoxy)-3-ethylcyclohexane
PubChem CID77051885
Molecular FormulaC12H21ClO
Molecular Weight216.75 g/mol
Exact Mass216.13
IUPAC Name1-(4-chlorobut-2-enoxy)-3-ethylcyclohexane
SMILESCCC1CCCC(OCC=CCCl)C1
InChIInChI=1S/C12H21ClO/c1-2-11-6-5-7-12(10-11)14-9-4-3-8-13/h3-4,11-12H,2,5-10H2,1H3
InChIKeyYEZSAGJKAFHNBC-UHFFFAOYSA-N
XLogP3.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.75
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-chlorobut-2-enoxy)-3-ethylcyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-2-enoxy)-3-ethylcyclohexane?
The IUPAC name of 1-(4-chlorobut-2-enoxy)-3-ethylcyclohexane (CID 77051885) is 1-(4-chlorobut-2-enoxy)-3-ethylcyclohexane.
What is the SMILES notation for 1-(4-chlorobut-2-enoxy)-3-ethylcyclohexane?
The canonical SMILES for 1-(4-chlorobut-2-enoxy)-3-ethylcyclohexane is CCC1CCCC(OCC=CCCl)C1.
What is the InChIKey of 1-(4-chlorobut-2-enoxy)-3-ethylcyclohexane?
The InChIKey is YEZSAGJKAFHNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO/c1-2-11-6-5-7-12(10-11)14-9-4-3-8-13/h3-4,11-12H,2,5-10H2,1H3.
What are the key properties of 1-(4-chlorobut-2-enoxy)-3-ethylcyclohexane?
1-(4-chlorobut-2-enoxy)-3-ethylcyclohexane has a molecular weight of 216.75 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-2-enoxy)-3-ethylcyclohexane is sourced from PubChem (CID 77051885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).