1-(1-iodoethoxy)-4-(2-methylbutan-2-yl)cyclohexane

C13H25IO — CID 66790356

IUPAC1-(1-iodoethoxy)-4-(2-methylbutan-2-yl)cyclohexane
SMILESCCC(C)(C)C1CCC(OC(C)I)CC1
InChIInChI=1S/C13H25IO/c1-5-13(3,4)11-6-8-12(9-7-11)15-10(2)14/h10-12H,5-9H2,1-4H3
InChIKeyOSLMKEWIADGDPJ-UHFFFAOYSA-N
MW324.25 g/mol
LogP4.78
Rot. Bonds4

About 1-(1-iodoethoxy)-4-(2-methylbutan-2-yl)cyclohexane

1-(1-iodoethoxy)-4-(2-methylbutan-2-yl)cyclohexane (PubChem CID 66790356) has the molecular formula C13H25IO and a molecular weight of 324.25 g/mol. Its IUPAC name is 1-(1-iodoethoxy)-4-(2-methylbutan-2-yl)cyclohexane.

Molecular Properties

Compound Name1-(1-iodoethoxy)-4-(2-methylbutan-2-yl)cyclohexane
PubChem CID66790356
Molecular FormulaC13H25IO
Molecular Weight324.25 g/mol
Exact Mass324.10
IUPAC Name1-(1-iodoethoxy)-4-(2-methylbutan-2-yl)cyclohexane
SMILESCCC(C)(C)C1CCC(OC(C)I)CC1
InChIInChI=1S/C13H25IO/c1-5-13(3,4)11-6-8-12(9-7-11)15-10(2)14/h10-12H,5-9H2,1-4H3
InChIKeyOSLMKEWIADGDPJ-UHFFFAOYSA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 54.78
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 1-(1-iodoethoxy)-4-(2-methylbutan-2-yl)cyclohexane?
The IUPAC name of 1-(1-iodoethoxy)-4-(2-methylbutan-2-yl)cyclohexane (CID 66790356) is 1-(1-iodoethoxy)-4-(2-methylbutan-2-yl)cyclohexane.
What is the SMILES notation for 1-(1-iodoethoxy)-4-(2-methylbutan-2-yl)cyclohexane?
The canonical SMILES for 1-(1-iodoethoxy)-4-(2-methylbutan-2-yl)cyclohexane is CCC(C)(C)C1CCC(OC(C)I)CC1.
What is the InChIKey of 1-(1-iodoethoxy)-4-(2-methylbutan-2-yl)cyclohexane?
The InChIKey is OSLMKEWIADGDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25IO/c1-5-13(3,4)11-6-8-12(9-7-11)15-10(2)14/h10-12H,5-9H2,1-4H3.
What are the key properties of 1-(1-iodoethoxy)-4-(2-methylbutan-2-yl)cyclohexane?
1-(1-iodoethoxy)-4-(2-methylbutan-2-yl)cyclohexane has a molecular weight of 324.25 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-iodoethoxy)-4-(2-methylbutan-2-yl)cyclohexane is sourced from PubChem (CID 66790356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).