1-decan-4-yl-4-(4-iodocyclohexyl)cyclohexane

C22H41I — CID 121463193

IUPAC1-decan-4-yl-4-(4-iodocyclohexyl)cyclohexane
SMILESCCCCCCC(CCC)C1CCC(C2CCC(I)CC2)CC1
InChIInChI=1S/C22H41I/c1-3-5-6-7-9-18(8-4-2)19-10-12-20(13-11-19)21-14-16-22(23)17-15-21/h18-22H,3-17H2,1-2H3
InChIKeyLFQGXHUWYQYZNT-UHFFFAOYSA-N
MW432.47 g/mol
LogP8.17
Rot. Bonds9

About 1-decan-4-yl-4-(4-iodocyclohexyl)cyclohexane

1-decan-4-yl-4-(4-iodocyclohexyl)cyclohexane (PubChem CID 121463193) has the molecular formula C22H41I and a molecular weight of 432.47 g/mol. Its IUPAC name is 1-decan-4-yl-4-(4-iodocyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-decan-4-yl-4-(4-iodocyclohexyl)cyclohexane
PubChem CID121463193
Molecular FormulaC22H41I
Molecular Weight432.47 g/mol
Exact Mass432.23
IUPAC Name1-decan-4-yl-4-(4-iodocyclohexyl)cyclohexane
SMILESCCCCCCC(CCC)C1CCC(C2CCC(I)CC2)CC1
InChIInChI=1S/C22H41I/c1-3-5-6-7-9-18(8-4-2)19-10-12-20(13-11-19)21-14-16-22(23)17-15-21/h18-22H,3-17H2,1-2H3
InChIKeyLFQGXHUWYQYZNT-UHFFFAOYSA-N
XLogP8.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-decan-4-yl-4-(4-iodocyclohexyl)cyclohexane?
The IUPAC name of 1-decan-4-yl-4-(4-iodocyclohexyl)cyclohexane (CID 121463193) is 1-decan-4-yl-4-(4-iodocyclohexyl)cyclohexane.
What is the SMILES notation for 1-decan-4-yl-4-(4-iodocyclohexyl)cyclohexane?
The canonical SMILES for 1-decan-4-yl-4-(4-iodocyclohexyl)cyclohexane is CCCCCCC(CCC)C1CCC(C2CCC(I)CC2)CC1.
What is the InChIKey of 1-decan-4-yl-4-(4-iodocyclohexyl)cyclohexane?
The InChIKey is LFQGXHUWYQYZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41I/c1-3-5-6-7-9-18(8-4-2)19-10-12-20(13-11-19)21-14-16-22(23)17-15-21/h18-22H,3-17H2,1-2H3.
What are the key properties of 1-decan-4-yl-4-(4-iodocyclohexyl)cyclohexane?
1-decan-4-yl-4-(4-iodocyclohexyl)cyclohexane has a molecular weight of 432.47 g/mol, XLogP of 8.17, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decan-4-yl-4-(4-iodocyclohexyl)cyclohexane is sourced from PubChem (CID 121463193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).