1-(2-butoxyethoxy)-1-(iodomethyl)-4-propylcyclohexane

C16H31IO2 — CID 114773263

IUPAC1-(2-butoxyethoxy)-1-(iodomethyl)-4-propylcyclohexane
SMILESCCCCOCCOC1(CI)CCC(CCC)CC1
InChIInChI=1S/C16H31IO2/c1-3-5-11-18-12-13-19-16(14-17)9-7-15(6-4-2)8-10-16/h15H,3-14H2,1-2H3
InChIKeyTZGANBRQKCEXJD-UHFFFAOYSA-N
MW382.33 g/mol
LogP4.98
Rot. Bonds10

About 1-(2-butoxyethoxy)-1-(iodomethyl)-4-propylcyclohexane

1-(2-butoxyethoxy)-1-(iodomethyl)-4-propylcyclohexane (PubChem CID 114773263) has the molecular formula C16H31IO2 and a molecular weight of 382.33 g/mol. Its IUPAC name is 1-(2-butoxyethoxy)-1-(iodomethyl)-4-propylcyclohexane.

Molecular Properties

Compound Name1-(2-butoxyethoxy)-1-(iodomethyl)-4-propylcyclohexane
PubChem CID114773263
Molecular FormulaC16H31IO2
Molecular Weight382.33 g/mol
Exact Mass382.14
IUPAC Name1-(2-butoxyethoxy)-1-(iodomethyl)-4-propylcyclohexane
SMILESCCCCOCCOC1(CI)CCC(CCC)CC1
InChIInChI=1S/C16H31IO2/c1-3-5-11-18-12-13-19-16(14-17)9-7-15(6-4-2)8-10-16/h15H,3-14H2,1-2H3
InChIKeyTZGANBRQKCEXJD-UHFFFAOYSA-N
XLogP4.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze 1-(2-butoxyethoxy)-1-(iodomethyl)-4-propylcyclohexane 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-butoxyethoxy)-1-(iodomethyl)-4-propylcyclohexane?
The IUPAC name of 1-(2-butoxyethoxy)-1-(iodomethyl)-4-propylcyclohexane (CID 114773263) is 1-(2-butoxyethoxy)-1-(iodomethyl)-4-propylcyclohexane.
What is the SMILES notation for 1-(2-butoxyethoxy)-1-(iodomethyl)-4-propylcyclohexane?
The canonical SMILES for 1-(2-butoxyethoxy)-1-(iodomethyl)-4-propylcyclohexane is CCCCOCCOC1(CI)CCC(CCC)CC1.
What is the InChIKey of 1-(2-butoxyethoxy)-1-(iodomethyl)-4-propylcyclohexane?
The InChIKey is TZGANBRQKCEXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31IO2/c1-3-5-11-18-12-13-19-16(14-17)9-7-15(6-4-2)8-10-16/h15H,3-14H2,1-2H3.
What are the key properties of 1-(2-butoxyethoxy)-1-(iodomethyl)-4-propylcyclohexane?
1-(2-butoxyethoxy)-1-(iodomethyl)-4-propylcyclohexane has a molecular weight of 382.33 g/mol, XLogP of 4.98, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethoxy)-1-(iodomethyl)-4-propylcyclohexane is sourced from PubChem (CID 114773263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).