4-[(E)-4-chlorobut-2-enoxy]-1,1-dimethylcyclohexane

C12H21ClO — CID 114340922

IUPAC4-[(E)-4-chlorobut-2-enoxy]-1,1-dimethylcyclohexane
SMILESCC1(C)CCC(OC/C=C/CCl)CC1
InChIInChI=1S/C12H21ClO/c1-12(2)7-5-11(6-8-12)14-10-4-3-9-13/h3-4,11H,5-10H2,1-2H3/b4-3+
InChIKeyIEUKNMYPUHSCGX-ONEGZZNKSA-N
MW216.75 g/mol
LogP3.77
Rot. Bonds4

About 4-[(E)-4-chlorobut-2-enoxy]-1,1-dimethylcyclohexane

4-[(E)-4-chlorobut-2-enoxy]-1,1-dimethylcyclohexane (PubChem CID 114340922) has the molecular formula C12H21ClO and a molecular weight of 216.75 g/mol. Its IUPAC name is 4-[(E)-4-chlorobut-2-enoxy]-1,1-dimethylcyclohexane.

Molecular Properties

Compound Name4-[(E)-4-chlorobut-2-enoxy]-1,1-dimethylcyclohexane
PubChem CID114340922
Molecular FormulaC12H21ClO
Molecular Weight216.75 g/mol
Exact Mass216.13
IUPAC Name4-[(E)-4-chlorobut-2-enoxy]-1,1-dimethylcyclohexane
SMILESCC1(C)CCC(OC/C=C/CCl)CC1
InChIInChI=1S/C12H21ClO/c1-12(2)7-5-11(6-8-12)14-10-4-3-9-13/h3-4,11H,5-10H2,1-2H3/b4-3+
InChIKeyIEUKNMYPUHSCGX-ONEGZZNKSA-N
XLogP3.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-chlorobut-2-enoxy]-1,1-dimethylcyclohexane?
The IUPAC name of 4-[(E)-4-chlorobut-2-enoxy]-1,1-dimethylcyclohexane (CID 114340922) is 4-[(E)-4-chlorobut-2-enoxy]-1,1-dimethylcyclohexane.
What is the SMILES notation for 4-[(E)-4-chlorobut-2-enoxy]-1,1-dimethylcyclohexane?
The canonical SMILES for 4-[(E)-4-chlorobut-2-enoxy]-1,1-dimethylcyclohexane is CC1(C)CCC(OC/C=C/CCl)CC1.
What is the InChIKey of 4-[(E)-4-chlorobut-2-enoxy]-1,1-dimethylcyclohexane?
The InChIKey is IEUKNMYPUHSCGX-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H21ClO/c1-12(2)7-5-11(6-8-12)14-10-4-3-9-13/h3-4,11H,5-10H2,1-2H3/b4-3+.
What are the key properties of 4-[(E)-4-chlorobut-2-enoxy]-1,1-dimethylcyclohexane?
4-[(E)-4-chlorobut-2-enoxy]-1,1-dimethylcyclohexane has a molecular weight of 216.75 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-chlorobut-2-enoxy]-1,1-dimethylcyclohexane is sourced from PubChem (CID 114340922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).