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

C15H29IO3 — CID 103180327

IUPAC4-ethyl-1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]cyclohexane
SMILESCCC1CCC(CI)(OCCOCCCOC)CC1
InChIInChI=1S/C15H29IO3/c1-3-14-5-7-15(13-16,8-6-14)19-12-11-18-10-4-9-17-2/h14H,3-13H2,1-2H3
InChIKeyQAGJOVAQKOKXPH-UHFFFAOYSA-N
MW384.30 g/mol
LogP3.83
Rot. Bonds10

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

4-ethyl-1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]cyclohexane (PubChem CID 103180327) has the molecular formula C15H29IO3 and a molecular weight of 384.30 g/mol. Its IUPAC name is 4-ethyl-1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]cyclohexane.

Molecular Properties

Compound Name4-ethyl-1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]cyclohexane
PubChem CID103180327
Molecular FormulaC15H29IO3
Molecular Weight384.30 g/mol
Exact Mass384.12
IUPAC Name4-ethyl-1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]cyclohexane
SMILESCCC1CCC(CI)(OCCOCCCOC)CC1
InChIInChI=1S/C15H29IO3/c1-3-14-5-7-15(13-16,8-6-14)19-12-11-18-10-4-9-17-2/h14H,3-13H2,1-2H3
InChIKeyQAGJOVAQKOKXPH-UHFFFAOYSA-N
XLogP3.83
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 53.83
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 4-ethyl-1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]cyclohexane?
The IUPAC name of 4-ethyl-1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]cyclohexane (CID 103180327) is 4-ethyl-1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]cyclohexane.
What is the SMILES notation for 4-ethyl-1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]cyclohexane?
The canonical SMILES for 4-ethyl-1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]cyclohexane is CCC1CCC(CI)(OCCOCCCOC)CC1.
What is the InChIKey of 4-ethyl-1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]cyclohexane?
The InChIKey is QAGJOVAQKOKXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29IO3/c1-3-14-5-7-15(13-16,8-6-14)19-12-11-18-10-4-9-17-2/h14H,3-13H2,1-2H3.
What are the key properties of 4-ethyl-1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]cyclohexane?
4-ethyl-1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]cyclohexane has a molecular weight of 384.30 g/mol, XLogP of 3.83, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(iodomethyl)-1-[2-(3-methoxypropoxy)ethoxy]cyclohexane is sourced from PubChem (CID 103180327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).