4-(4-chlorobut-2-enoxy)-1,2-dimethylcyclohexane

C12H21ClO — CID 77054526

IUPAC4-(4-chlorobut-2-enoxy)-1,2-dimethylcyclohexane
SMILESCC1CCC(OCC=CCCl)CC1C
InChIInChI=1S/C12H21ClO/c1-10-5-6-12(9-11(10)2)14-8-4-3-7-13/h3-4,10-12H,5-9H2,1-2H3
InChIKeyPCUNNDBIYHUGMJ-UHFFFAOYSA-N
MW216.75 g/mol
LogP3.62
Rot. Bonds4

About 4-(4-chlorobut-2-enoxy)-1,2-dimethylcyclohexane

4-(4-chlorobut-2-enoxy)-1,2-dimethylcyclohexane (PubChem CID 77054526) has the molecular formula C12H21ClO and a molecular weight of 216.75 g/mol. Its IUPAC name is 4-(4-chlorobut-2-enoxy)-1,2-dimethylcyclohexane.

Molecular Properties

Compound Name4-(4-chlorobut-2-enoxy)-1,2-dimethylcyclohexane
PubChem CID77054526
Molecular FormulaC12H21ClO
Molecular Weight216.75 g/mol
Exact Mass216.13
IUPAC Name4-(4-chlorobut-2-enoxy)-1,2-dimethylcyclohexane
SMILESCC1CCC(OCC=CCCl)CC1C
InChIInChI=1S/C12H21ClO/c1-10-5-6-12(9-11(10)2)14-8-4-3-7-13/h3-4,10-12H,5-9H2,1-2H3
InChIKeyPCUNNDBIYHUGMJ-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
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-(4-chlorobut-2-enoxy)-1,2-dimethylcyclohexane?
The IUPAC name of 4-(4-chlorobut-2-enoxy)-1,2-dimethylcyclohexane (CID 77054526) is 4-(4-chlorobut-2-enoxy)-1,2-dimethylcyclohexane.
What is the SMILES notation for 4-(4-chlorobut-2-enoxy)-1,2-dimethylcyclohexane?
The canonical SMILES for 4-(4-chlorobut-2-enoxy)-1,2-dimethylcyclohexane is CC1CCC(OCC=CCCl)CC1C.
What is the InChIKey of 4-(4-chlorobut-2-enoxy)-1,2-dimethylcyclohexane?
The InChIKey is PCUNNDBIYHUGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO/c1-10-5-6-12(9-11(10)2)14-8-4-3-7-13/h3-4,10-12H,5-9H2,1-2H3.
What are the key properties of 4-(4-chlorobut-2-enoxy)-1,2-dimethylcyclohexane?
4-(4-chlorobut-2-enoxy)-1,2-dimethylcyclohexane has a molecular weight of 216.75 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobut-2-enoxy)-1,2-dimethylcyclohexane is sourced from PubChem (CID 77054526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).