2-(2-chloroethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene

C11H17Cl — CID 15336826

IUPAC2-(2-chloroethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILESCC1(C)C2CC=C(CCCl)C1C2
InChIInChI=1S/C11H17Cl/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10H,4-7H2,1-2H3
InChIKeyXWZOUDPFUYVCIS-UHFFFAOYSA-N
MW184.71 g/mol
LogP3.61
Rot. Bonds2

About 2-(2-chloroethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene

2-(2-chloroethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (PubChem CID 15336826) has the molecular formula C11H17Cl and a molecular weight of 184.71 g/mol. Its IUPAC name is 2-(2-chloroethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name2-(2-chloroethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
PubChem CID15336826
Molecular FormulaC11H17Cl
Molecular Weight184.71 g/mol
Exact Mass184.10
IUPAC Name2-(2-chloroethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILESCC1(C)C2CC=C(CCCl)C1C2
InChIInChI=1S/C11H17Cl/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10H,4-7H2,1-2H3
InChIKeyXWZOUDPFUYVCIS-UHFFFAOYSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.71
LogP ≤ 53.61
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)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The IUPAC name of 2-(2-chloroethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (CID 15336826) is 2-(2-chloroethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for 2-(2-chloroethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The canonical SMILES for 2-(2-chloroethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is CC1(C)C2CC=C(CCCl)C1C2.
What is the InChIKey of 2-(2-chloroethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The InChIKey is XWZOUDPFUYVCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17Cl/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10H,4-7H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
2-(2-chloroethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene has a molecular weight of 184.71 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 15336826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).