1-tert-butyl-4-(2-iodobutan-2-yl)cyclohexane

C14H27I — CID 144597352

IUPAC1-tert-butyl-4-(2-iodobutan-2-yl)cyclohexane
SMILESCCC(C)(I)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H27I/c1-6-14(5,15)12-9-7-11(8-10-12)13(2,3)4/h11-12H,6-10H2,1-5H3
InChIKeyQOABZMOQBOEJBY-UHFFFAOYSA-N
MW322.27 g/mol
LogP5.44
Rot. Bonds2

About 1-tert-butyl-4-(2-iodobutan-2-yl)cyclohexane

1-tert-butyl-4-(2-iodobutan-2-yl)cyclohexane (PubChem CID 144597352) has the molecular formula C14H27I and a molecular weight of 322.27 g/mol. Its IUPAC name is 1-tert-butyl-4-(2-iodobutan-2-yl)cyclohexane.

Molecular Properties

Compound Name1-tert-butyl-4-(2-iodobutan-2-yl)cyclohexane
PubChem CID144597352
Molecular FormulaC14H27I
Molecular Weight322.27 g/mol
Exact Mass322.12
IUPAC Name1-tert-butyl-4-(2-iodobutan-2-yl)cyclohexane
SMILESCCC(C)(I)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H27I/c1-6-14(5,15)12-9-7-11(8-10-12)13(2,3)4/h11-12H,6-10H2,1-5H3
InChIKeyQOABZMOQBOEJBY-UHFFFAOYSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.27
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-tert-butyl-4-(2-iodobutan-2-yl)cyclohexane?
The IUPAC name of 1-tert-butyl-4-(2-iodobutan-2-yl)cyclohexane (CID 144597352) is 1-tert-butyl-4-(2-iodobutan-2-yl)cyclohexane.
What is the SMILES notation for 1-tert-butyl-4-(2-iodobutan-2-yl)cyclohexane?
The canonical SMILES for 1-tert-butyl-4-(2-iodobutan-2-yl)cyclohexane is CCC(C)(I)C1CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-(2-iodobutan-2-yl)cyclohexane?
The InChIKey is QOABZMOQBOEJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27I/c1-6-14(5,15)12-9-7-11(8-10-12)13(2,3)4/h11-12H,6-10H2,1-5H3.
What are the key properties of 1-tert-butyl-4-(2-iodobutan-2-yl)cyclohexane?
1-tert-butyl-4-(2-iodobutan-2-yl)cyclohexane has a molecular weight of 322.27 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2-iodobutan-2-yl)cyclohexane is sourced from PubChem (CID 144597352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).