4-iodo-3-(2-iodocyclobutyl)-1,1-dimethylcyclohexane

C12H20I2 — CID 137409325

IUPAC4-iodo-3-(2-iodocyclobutyl)-1,1-dimethylcyclohexane
SMILESCC1(C)CCC(I)C(C2CCC2I)C1
InChIInChI=1S/C12H20I2/c1-12(2)6-5-11(14)9(7-12)8-3-4-10(8)13/h8-11H,3-7H2,1-2H3
InChIKeyILAQKPYHOZMLKD-UHFFFAOYSA-N
MW418.10 g/mol
LogP4.83
Rot. Bonds1

About 4-iodo-3-(2-iodocyclobutyl)-1,1-dimethylcyclohexane

4-iodo-3-(2-iodocyclobutyl)-1,1-dimethylcyclohexane (PubChem CID 137409325) has the molecular formula C12H20I2 and a molecular weight of 418.10 g/mol. Its IUPAC name is 4-iodo-3-(2-iodocyclobutyl)-1,1-dimethylcyclohexane.

Molecular Properties

Compound Name4-iodo-3-(2-iodocyclobutyl)-1,1-dimethylcyclohexane
PubChem CID137409325
Molecular FormulaC12H20I2
Molecular Weight418.10 g/mol
Exact Mass417.97
IUPAC Name4-iodo-3-(2-iodocyclobutyl)-1,1-dimethylcyclohexane
SMILESCC1(C)CCC(I)C(C2CCC2I)C1
InChIInChI=1S/C12H20I2/c1-12(2)6-5-11(14)9(7-12)8-3-4-10(8)13/h8-11H,3-7H2,1-2H3
InChIKeyILAQKPYHOZMLKD-UHFFFAOYSA-N
XLogP4.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.10
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-(2-iodocyclobutyl)-1,1-dimethylcyclohexane?
The IUPAC name of 4-iodo-3-(2-iodocyclobutyl)-1,1-dimethylcyclohexane (CID 137409325) is 4-iodo-3-(2-iodocyclobutyl)-1,1-dimethylcyclohexane.
What is the SMILES notation for 4-iodo-3-(2-iodocyclobutyl)-1,1-dimethylcyclohexane?
The canonical SMILES for 4-iodo-3-(2-iodocyclobutyl)-1,1-dimethylcyclohexane is CC1(C)CCC(I)C(C2CCC2I)C1.
What is the InChIKey of 4-iodo-3-(2-iodocyclobutyl)-1,1-dimethylcyclohexane?
The InChIKey is ILAQKPYHOZMLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20I2/c1-12(2)6-5-11(14)9(7-12)8-3-4-10(8)13/h8-11H,3-7H2,1-2H3.
What are the key properties of 4-iodo-3-(2-iodocyclobutyl)-1,1-dimethylcyclohexane?
4-iodo-3-(2-iodocyclobutyl)-1,1-dimethylcyclohexane has a molecular weight of 418.10 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-(2-iodocyclobutyl)-1,1-dimethylcyclohexane is sourced from PubChem (CID 137409325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).