1-chloro-2-phenylselanylcyclododecane

C18H27ClSe — CID 12550112

IUPAC1-chloro-2-phenylselanylcyclododecane
SMILESClC1CCCCCCCCCCC1[Se]c1ccccc1
InChIInChI=1S/C18H27ClSe/c19-17-14-10-5-3-1-2-4-6-11-15-18(17)20-16-12-8-7-9-13-16/h7-9,12-13,17-18H,1-6,10-11,14-15H2
InChIKeyPDMSGFFMEYCFHS-UHFFFAOYSA-N
MW357.83 g/mol
LogP5.33
Rot. Bonds2

About 1-chloro-2-phenylselanylcyclododecane

1-chloro-2-phenylselanylcyclododecane (PubChem CID 12550112) has the molecular formula C18H27ClSe and a molecular weight of 357.83 g/mol. Its IUPAC name is 1-chloro-2-phenylselanylcyclododecane.

Molecular Properties

Compound Name1-chloro-2-phenylselanylcyclododecane
PubChem CID12550112
Molecular FormulaC18H27ClSe
Molecular Weight357.83 g/mol
Exact Mass358.10
IUPAC Name1-chloro-2-phenylselanylcyclododecane
SMILESClC1CCCCCCCCCCC1[Se]c1ccccc1
InChIInChI=1S/C18H27ClSe/c19-17-14-10-5-3-1-2-4-6-11-15-18(17)20-16-12-8-7-9-13-16/h7-9,12-13,17-18H,1-6,10-11,14-15H2
InChIKeyPDMSGFFMEYCFHS-UHFFFAOYSA-N
XLogP5.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.83
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-phenylselanylcyclododecane?
The IUPAC name of 1-chloro-2-phenylselanylcyclododecane (CID 12550112) is 1-chloro-2-phenylselanylcyclododecane.
What is the SMILES notation for 1-chloro-2-phenylselanylcyclododecane?
The canonical SMILES for 1-chloro-2-phenylselanylcyclododecane is ClC1CCCCCCCCCCC1[Se]c1ccccc1.
What is the InChIKey of 1-chloro-2-phenylselanylcyclododecane?
The InChIKey is PDMSGFFMEYCFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClSe/c19-17-14-10-5-3-1-2-4-6-11-15-18(17)20-16-12-8-7-9-13-16/h7-9,12-13,17-18H,1-6,10-11,14-15H2.
What are the key properties of 1-chloro-2-phenylselanylcyclododecane?
1-chloro-2-phenylselanylcyclododecane has a molecular weight of 357.83 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-phenylselanylcyclododecane is sourced from PubChem (CID 12550112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).