4-tert-butyl-1-(iodomethyl)-1-[2-(2-methylpropoxy)ethoxy]cyclohexane

C17H33IO2 — CID 106449091

IUPAC4-tert-butyl-1-(iodomethyl)-1-[2-(2-methylpropoxy)ethoxy]cyclohexane
SMILESCC(C)COCCOC1(CI)CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H33IO2/c1-14(2)12-19-10-11-20-17(13-18)8-6-15(7-9-17)16(3,4)5/h14-15H,6-13H2,1-5H3
InChIKeyYVNOEJOOSOQFKX-UHFFFAOYSA-N
MW396.35 g/mol
LogP5.09
Rot. Bonds7

About 4-tert-butyl-1-(iodomethyl)-1-[2-(2-methylpropoxy)ethoxy]cyclohexane

4-tert-butyl-1-(iodomethyl)-1-[2-(2-methylpropoxy)ethoxy]cyclohexane (PubChem CID 106449091) has the molecular formula C17H33IO2 and a molecular weight of 396.35 g/mol. Its IUPAC name is 4-tert-butyl-1-(iodomethyl)-1-[2-(2-methylpropoxy)ethoxy]cyclohexane.

Molecular Properties

Compound Name4-tert-butyl-1-(iodomethyl)-1-[2-(2-methylpropoxy)ethoxy]cyclohexane
PubChem CID106449091
Molecular FormulaC17H33IO2
Molecular Weight396.35 g/mol
Exact Mass396.15
IUPAC Name4-tert-butyl-1-(iodomethyl)-1-[2-(2-methylpropoxy)ethoxy]cyclohexane
SMILESCC(C)COCCOC1(CI)CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H33IO2/c1-14(2)12-19-10-11-20-17(13-18)8-6-15(7-9-17)16(3,4)5/h14-15H,6-13H2,1-5H3
InChIKeyYVNOEJOOSOQFKX-UHFFFAOYSA-N
XLogP5.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.35
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

4-tert-butyl-1-(2-ethylhexoxy)-1-(iodomethyl)cyclohexane
CID 114773371
tert-butyl 4-(iodomethyl)-4-[2-(2-methylpropoxy)ethoxy]piperidine-1-carboxylate
CID 106449116
1-(2-ethoxyethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane
CID 114772593
[4-tert-butyl-1-(3-methylbutoxy)cyclohexyl]methanamine
CID 55192678
N-[[4-methyl-1-[2-(2-methylpropoxy)ethoxy]cyclohexyl]methyl]propan-2-amine
CID 106449180
1-(iodomethyl)-1-(2-methylpropoxy)-4-propan-2-ylcyclohexane
CID 114772775
N-[[4-tert-butyl-1-(3-methylbutoxy)cyclohexyl]methyl]propan-2-amine
CID 63475880
1-(bromomethyl)-4-tert-butyl-1-(2-methoxyethoxy)cyclohexane
CID 55036265
2-[[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxymethyl]oxolane
CID 114773000
1-(2-butoxyethoxy)-1-(iodomethyl)-4-propylcyclohexane
CID 114773263
1-(iodomethyl)-1-(3-methylbutoxy)-4-propylcyclohexane
CID 114772898
N-[[4-ethyl-1-[2-(2-methylpropoxy)ethoxy]cyclohexyl]methyl]propan-1-amine
CID 106449156

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(iodomethyl)-1-[2-(2-methylpropoxy)ethoxy]cyclohexane?
The IUPAC name of 4-tert-butyl-1-(iodomethyl)-1-[2-(2-methylpropoxy)ethoxy]cyclohexane (CID 106449091) is 4-tert-butyl-1-(iodomethyl)-1-[2-(2-methylpropoxy)ethoxy]cyclohexane.
What is the SMILES notation for 4-tert-butyl-1-(iodomethyl)-1-[2-(2-methylpropoxy)ethoxy]cyclohexane?
The canonical SMILES for 4-tert-butyl-1-(iodomethyl)-1-[2-(2-methylpropoxy)ethoxy]cyclohexane is CC(C)COCCOC1(CI)CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-1-(iodomethyl)-1-[2-(2-methylpropoxy)ethoxy]cyclohexane?
The InChIKey is YVNOEJOOSOQFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33IO2/c1-14(2)12-19-10-11-20-17(13-18)8-6-15(7-9-17)16(3,4)5/h14-15H,6-13H2,1-5H3.
What are the key properties of 4-tert-butyl-1-(iodomethyl)-1-[2-(2-methylpropoxy)ethoxy]cyclohexane?
4-tert-butyl-1-(iodomethyl)-1-[2-(2-methylpropoxy)ethoxy]cyclohexane has a molecular weight of 396.35 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(iodomethyl)-1-[2-(2-methylpropoxy)ethoxy]cyclohexane is sourced from PubChem (CID 106449091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).