1-(2-cyclobutylethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane

C16H29IO — CID 106204827

IUPAC1-(2-cyclobutylethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane
SMILESCC(C)C1CCC(CI)(OCCC2CCC2)CC1
InChIInChI=1S/C16H29IO/c1-13(2)15-6-9-16(12-17,10-7-15)18-11-8-14-4-3-5-14/h13-15H,3-12H2,1-2H3
InChIKeyIYHKRBABSVZYBS-UHFFFAOYSA-N
MW364.31 g/mol
LogP5.21
Rot. Bonds6

About 1-(2-cyclobutylethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane

1-(2-cyclobutylethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane (PubChem CID 106204827) has the molecular formula C16H29IO and a molecular weight of 364.31 g/mol. Its IUPAC name is 1-(2-cyclobutylethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane.

Molecular Properties

Compound Name1-(2-cyclobutylethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane
PubChem CID106204827
Molecular FormulaC16H29IO
Molecular Weight364.31 g/mol
Exact Mass364.13
IUPAC Name1-(2-cyclobutylethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane
SMILESCC(C)C1CCC(CI)(OCCC2CCC2)CC1
InChIInChI=1S/C16H29IO/c1-13(2)15-6-9-16(12-17,10-7-15)18-11-8-14-4-3-5-14/h13-15H,3-12H2,1-2H3
InChIKeyIYHKRBABSVZYBS-UHFFFAOYSA-N
XLogP5.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.31
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-cyclobutylethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclobutylethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane?
The IUPAC name of 1-(2-cyclobutylethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane (CID 106204827) is 1-(2-cyclobutylethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane.
What is the SMILES notation for 1-(2-cyclobutylethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane?
The canonical SMILES for 1-(2-cyclobutylethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane is CC(C)C1CCC(CI)(OCCC2CCC2)CC1.
What is the InChIKey of 1-(2-cyclobutylethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane?
The InChIKey is IYHKRBABSVZYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29IO/c1-13(2)15-6-9-16(12-17,10-7-15)18-11-8-14-4-3-5-14/h13-15H,3-12H2,1-2H3.
What are the key properties of 1-(2-cyclobutylethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane?
1-(2-cyclobutylethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane has a molecular weight of 364.31 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclobutylethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane is sourced from PubChem (CID 106204827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).