1-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane

C18H33IO — CID 114774360

IUPAC1-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane
SMILESCCCC1CCC(CI)(OC2CCC(C)C(C)C2)CC1
InChIInChI=1S/C18H33IO/c1-4-5-16-8-10-18(13-19,11-9-16)20-17-7-6-14(2)15(3)12-17/h14-17H,4-13H2,1-3H3
InChIKeyGIGPDAWNVPKUNC-UHFFFAOYSA-N
MW392.37 g/mol
LogP5.99
Rot. Bonds5

About 1-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane

1-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane (PubChem CID 114774360) has the molecular formula C18H33IO and a molecular weight of 392.37 g/mol. Its IUPAC name is 1-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane.

Molecular Properties

Compound Name1-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane
PubChem CID114774360
Molecular FormulaC18H33IO
Molecular Weight392.37 g/mol
Exact Mass392.16
IUPAC Name1-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane
SMILESCCCC1CCC(CI)(OC2CCC(C)C(C)C2)CC1
InChIInChI=1S/C18H33IO/c1-4-5-16-8-10-18(13-19,11-9-16)20-17-7-6-14(2)15(3)12-17/h14-17H,4-13H2,1-3H3
InChIKeyGIGPDAWNVPKUNC-UHFFFAOYSA-N
XLogP5.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.37
LogP ≤ 55.99
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-(3,4-dimethylcyclohexyl)oxy-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-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane?
The IUPAC name of 1-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane (CID 114774360) is 1-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane.
What is the SMILES notation for 1-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane?
The canonical SMILES for 1-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane is CCCC1CCC(CI)(OC2CCC(C)C(C)C2)CC1.
What is the InChIKey of 1-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane?
The InChIKey is GIGPDAWNVPKUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33IO/c1-4-5-16-8-10-18(13-19,11-9-16)20-17-7-6-14(2)15(3)12-17/h14-17H,4-13H2,1-3H3.
What are the key properties of 1-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane?
1-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane has a molecular weight of 392.37 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylcyclohexyl)oxy-1-(iodomethyl)-4-propylcyclohexane is sourced from PubChem (CID 114774360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).