1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propylcyclohexane

C16H31IO3 — CID 103180308

IUPAC1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propylcyclohexane
SMILESCCCC1CCC(CI)(OCCOCCCOC)CC1
InChIInChI=1S/C16H31IO3/c1-3-5-15-6-8-16(14-17,9-7-15)20-13-12-19-11-4-10-18-2/h15H,3-14H2,1-2H3
InChIKeyWNGJTXZYSVCGJJ-UHFFFAOYSA-N
MW398.33 g/mol
LogP4.22
Rot. Bonds11

About 1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propylcyclohexane

1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propylcyclohexane (PubChem CID 103180308) has the molecular formula C16H31IO3 and a molecular weight of 398.33 g/mol. Its IUPAC name is 1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propylcyclohexane.

Molecular Properties

Compound Name1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propylcyclohexane
PubChem CID103180308
Molecular FormulaC16H31IO3
Molecular Weight398.33 g/mol
Exact Mass398.13
IUPAC Name1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propylcyclohexane
SMILESCCCC1CCC(CI)(OCCOCCCOC)CC1
InChIInChI=1S/C16H31IO3/c1-3-5-15-6-8-16(14-17,9-7-15)20-13-12-19-11-4-10-18-2/h15H,3-14H2,1-2H3
InChIKeyWNGJTXZYSVCGJJ-UHFFFAOYSA-N
XLogP4.22
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propylcyclohexane?
The IUPAC name of 1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propylcyclohexane (CID 103180308) is 1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propylcyclohexane.
What is the SMILES notation for 1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propylcyclohexane?
The canonical SMILES for 1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propylcyclohexane is CCCC1CCC(CI)(OCCOCCCOC)CC1.
What is the InChIKey of 1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propylcyclohexane?
The InChIKey is WNGJTXZYSVCGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31IO3/c1-3-5-15-6-8-16(14-17,9-7-15)20-13-12-19-11-4-10-18-2/h15H,3-14H2,1-2H3.
What are the key properties of 1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propylcyclohexane?
1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propylcyclohexane has a molecular weight of 398.33 g/mol, XLogP of 4.22, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-propylcyclohexane is sourced from PubChem (CID 103180308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).