(1S,5R)-2-(1-chloroethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene

C11H17Cl — CID 10012626

IUPAC(1S,5R)-2-(1-chloroethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILESCC(Cl)C1=CC[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C11H17Cl/c1-7(12)9-5-4-8-6-10(9)11(8,2)3/h5,7-8,10H,4,6H2,1-3H3/t7?,8-,10-/m1/s1
InChIKeyWGPKZYSUPADHOQ-JDOFKEMOSA-N
MW184.71 g/mol
LogP3.61
Rot. Bonds1

About (1S,5R)-2-(1-chloroethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene

(1S,5R)-2-(1-chloroethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (PubChem CID 10012626) has the molecular formula C11H17Cl and a molecular weight of 184.71 g/mol. Its IUPAC name is (1S,5R)-2-(1-chloroethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name(1S,5R)-2-(1-chloroethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
PubChem CID10012626
Molecular FormulaC11H17Cl
Molecular Weight184.71 g/mol
Exact Mass184.10
IUPAC Name(1S,5R)-2-(1-chloroethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILESCC(Cl)C1=CC[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C11H17Cl/c1-7(12)9-5-4-8-6-10(9)11(8,2)3/h5,7-8,10H,4,6H2,1-3H3/t7?,8-,10-/m1/s1
InChIKeyWGPKZYSUPADHOQ-JDOFKEMOSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
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 (1S,5R)-2-(1-chloroethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The IUPAC name of (1S,5R)-2-(1-chloroethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (CID 10012626) is (1S,5R)-2-(1-chloroethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for (1S,5R)-2-(1-chloroethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The canonical SMILES for (1S,5R)-2-(1-chloroethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is CC(Cl)C1=CC[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of (1S,5R)-2-(1-chloroethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The InChIKey is WGPKZYSUPADHOQ-JDOFKEMOSA-N. The full InChI is InChI=1S/C11H17Cl/c1-7(12)9-5-4-8-6-10(9)11(8,2)3/h5,7-8,10H,4,6H2,1-3H3/t7?,8-,10-/m1/s1.
What are the key properties of (1S,5R)-2-(1-chloroethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
(1S,5R)-2-(1-chloroethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene has a molecular weight of 184.71 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-(1-chloroethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 10012626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).