2-(2-chloroethyl)-1,1-dimethyl-3-methylidenecyclohexane

C11H19Cl — CID 71402169

IUPAC2-(2-chloroethyl)-1,1-dimethyl-3-methylidenecyclohexane
SMILESC=C1CCCC(C)(C)C1CCCl
InChIInChI=1S/C11H19Cl/c1-9-5-4-7-11(2,3)10(9)6-8-12/h10H,1,4-8H2,2-3H3
InChIKeyNQHBWOGRPRFVEM-UHFFFAOYSA-N
MW186.73 g/mol
LogP4.00
Rot. Bonds2

About 2-(2-chloroethyl)-1,1-dimethyl-3-methylidenecyclohexane

2-(2-chloroethyl)-1,1-dimethyl-3-methylidenecyclohexane (PubChem CID 71402169) has the molecular formula C11H19Cl and a molecular weight of 186.73 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1,1-dimethyl-3-methylidenecyclohexane.

Molecular Properties

Compound Name2-(2-chloroethyl)-1,1-dimethyl-3-methylidenecyclohexane
PubChem CID71402169
Molecular FormulaC11H19Cl
Molecular Weight186.73 g/mol
Exact Mass186.12
IUPAC Name2-(2-chloroethyl)-1,1-dimethyl-3-methylidenecyclohexane
SMILESC=C1CCCC(C)(C)C1CCCl
InChIInChI=1S/C11H19Cl/c1-9-5-4-7-11(2,3)10(9)6-8-12/h10H,1,4-8H2,2-3H3
InChIKeyNQHBWOGRPRFVEM-UHFFFAOYSA-N
XLogP4.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.73
LogP ≤ 54.00
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 2-(2-chloroethyl)-1,1-dimethyl-3-methylidenecyclohexane?
The IUPAC name of 2-(2-chloroethyl)-1,1-dimethyl-3-methylidenecyclohexane (CID 71402169) is 2-(2-chloroethyl)-1,1-dimethyl-3-methylidenecyclohexane.
What is the SMILES notation for 2-(2-chloroethyl)-1,1-dimethyl-3-methylidenecyclohexane?
The canonical SMILES for 2-(2-chloroethyl)-1,1-dimethyl-3-methylidenecyclohexane is C=C1CCCC(C)(C)C1CCCl.
What is the InChIKey of 2-(2-chloroethyl)-1,1-dimethyl-3-methylidenecyclohexane?
The InChIKey is NQHBWOGRPRFVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19Cl/c1-9-5-4-7-11(2,3)10(9)6-8-12/h10H,1,4-8H2,2-3H3.
What are the key properties of 2-(2-chloroethyl)-1,1-dimethyl-3-methylidenecyclohexane?
2-(2-chloroethyl)-1,1-dimethyl-3-methylidenecyclohexane has a molecular weight of 186.73 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1,1-dimethyl-3-methylidenecyclohexane is sourced from PubChem (CID 71402169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).