4-ethyl-1-(iodomethyl)-1-(2-methylpentoxy)cyclohexane

C15H29IO — CID 103285141

IUPAC4-ethyl-1-(iodomethyl)-1-(2-methylpentoxy)cyclohexane
SMILESCCCC(C)COC1(CI)CCC(CC)CC1
InChIInChI=1S/C15H29IO/c1-4-6-13(3)11-17-15(12-16)9-7-14(5-2)8-10-15/h13-14H,4-12H2,1-3H3
InChIKeyYBOIBVWIWODDLS-UHFFFAOYSA-N
MW352.30 g/mol
LogP5.21
Rot. Bonds7

About 4-ethyl-1-(iodomethyl)-1-(2-methylpentoxy)cyclohexane

4-ethyl-1-(iodomethyl)-1-(2-methylpentoxy)cyclohexane (PubChem CID 103285141) has the molecular formula C15H29IO and a molecular weight of 352.30 g/mol. Its IUPAC name is 4-ethyl-1-(iodomethyl)-1-(2-methylpentoxy)cyclohexane.

Molecular Properties

Compound Name4-ethyl-1-(iodomethyl)-1-(2-methylpentoxy)cyclohexane
PubChem CID103285141
Molecular FormulaC15H29IO
Molecular Weight352.30 g/mol
Exact Mass352.13
IUPAC Name4-ethyl-1-(iodomethyl)-1-(2-methylpentoxy)cyclohexane
SMILESCCCC(C)COC1(CI)CCC(CC)CC1
InChIInChI=1S/C15H29IO/c1-4-6-13(3)11-17-15(12-16)9-7-14(5-2)8-10-15/h13-14H,4-12H2,1-3H3
InChIKeyYBOIBVWIWODDLS-UHFFFAOYSA-N
XLogP5.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.30
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(iodomethyl)-1-(2-methylpentoxy)cyclohexane?
The IUPAC name of 4-ethyl-1-(iodomethyl)-1-(2-methylpentoxy)cyclohexane (CID 103285141) is 4-ethyl-1-(iodomethyl)-1-(2-methylpentoxy)cyclohexane.
What is the SMILES notation for 4-ethyl-1-(iodomethyl)-1-(2-methylpentoxy)cyclohexane?
The canonical SMILES for 4-ethyl-1-(iodomethyl)-1-(2-methylpentoxy)cyclohexane is CCCC(C)COC1(CI)CCC(CC)CC1.
What is the InChIKey of 4-ethyl-1-(iodomethyl)-1-(2-methylpentoxy)cyclohexane?
The InChIKey is YBOIBVWIWODDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29IO/c1-4-6-13(3)11-17-15(12-16)9-7-14(5-2)8-10-15/h13-14H,4-12H2,1-3H3.
What are the key properties of 4-ethyl-1-(iodomethyl)-1-(2-methylpentoxy)cyclohexane?
4-ethyl-1-(iodomethyl)-1-(2-methylpentoxy)cyclohexane has a molecular weight of 352.30 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(iodomethyl)-1-(2-methylpentoxy)cyclohexane is sourced from PubChem (CID 103285141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).