4-tert-butyl-1-(2-ethylhexoxy)-1-(iodomethyl)cyclohexane

C19H37IO — CID 114773371

IUPAC4-tert-butyl-1-(2-ethylhexoxy)-1-(iodomethyl)cyclohexane
SMILESCCCCC(CC)COC1(CI)CCC(C(C)(C)C)CC1
InChIInChI=1S/C19H37IO/c1-6-8-9-16(7-2)14-21-19(15-20)12-10-17(11-13-19)18(3,4)5/h16-17H,6-15H2,1-5H3
InChIKeyVMRGURSIMHOTAM-UHFFFAOYSA-N
MW408.41 g/mol
LogP6.63
Rot. Bonds8

About 4-tert-butyl-1-(2-ethylhexoxy)-1-(iodomethyl)cyclohexane

4-tert-butyl-1-(2-ethylhexoxy)-1-(iodomethyl)cyclohexane (PubChem CID 114773371) has the molecular formula C19H37IO and a molecular weight of 408.41 g/mol. Its IUPAC name is 4-tert-butyl-1-(2-ethylhexoxy)-1-(iodomethyl)cyclohexane.

Molecular Properties

Compound Name4-tert-butyl-1-(2-ethylhexoxy)-1-(iodomethyl)cyclohexane
PubChem CID114773371
Molecular FormulaC19H37IO
Molecular Weight408.41 g/mol
Exact Mass408.19
IUPAC Name4-tert-butyl-1-(2-ethylhexoxy)-1-(iodomethyl)cyclohexane
SMILESCCCCC(CC)COC1(CI)CCC(C(C)(C)C)CC1
InChIInChI=1S/C19H37IO/c1-6-8-9-16(7-2)14-21-19(15-20)12-10-17(11-13-19)18(3,4)5/h16-17H,6-15H2,1-5H3
InChIKeyVMRGURSIMHOTAM-UHFFFAOYSA-N
XLogP6.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.41
LogP ≤ 56.63
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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Related Compounds

1-[4-tert-butyl-1-(2-ethylhexyl)cyclohexyl]-N-methylmethanamine
CID 63507882
2-[1-(2-ethylhexoxy)cyclobutyl]ethanamine
CID 103273222
[4-tert-butyl-1-(2-methylbutoxy)cyclohexyl]methanamine
CID 65052867
1-(2-ethylbutoxy)-1-(iodomethyl)cycloheptane
CID 165493660
1-(bromomethyl)-1-butoxy-4-tert-butylcyclohexane
CID 63468622
[4-tert-butyl-1-(2-methylpentoxy)cyclohexyl]methanamine
CID 65052671
1-hexoxy-1-(iodomethyl)-4-methylcyclohexane
CID 114773514
2-[[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxymethyl]oxolane
CID 114773000
N-[[4-tert-butyl-1-(2-methylpentoxy)cyclohexyl]methyl]ethanamine
CID 103285214
2-ethyl-2-(2-ethylhexoxy)oxetane
CID 174469345
N-[2-[1-(2-ethylhexoxy)cyclobutyl]ethyl]-2-methylpropan-1-amine
CID 103273223
[4-(2-ethylhexoxy)oxan-4-yl]methanamine
CID 65051972

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(2-ethylhexoxy)-1-(iodomethyl)cyclohexane?
The IUPAC name of 4-tert-butyl-1-(2-ethylhexoxy)-1-(iodomethyl)cyclohexane (CID 114773371) is 4-tert-butyl-1-(2-ethylhexoxy)-1-(iodomethyl)cyclohexane.
What is the SMILES notation for 4-tert-butyl-1-(2-ethylhexoxy)-1-(iodomethyl)cyclohexane?
The canonical SMILES for 4-tert-butyl-1-(2-ethylhexoxy)-1-(iodomethyl)cyclohexane is CCCCC(CC)COC1(CI)CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-1-(2-ethylhexoxy)-1-(iodomethyl)cyclohexane?
The InChIKey is VMRGURSIMHOTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37IO/c1-6-8-9-16(7-2)14-21-19(15-20)12-10-17(11-13-19)18(3,4)5/h16-17H,6-15H2,1-5H3.
What are the key properties of 4-tert-butyl-1-(2-ethylhexoxy)-1-(iodomethyl)cyclohexane?
4-tert-butyl-1-(2-ethylhexoxy)-1-(iodomethyl)cyclohexane has a molecular weight of 408.41 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(2-ethylhexoxy)-1-(iodomethyl)cyclohexane is sourced from PubChem (CID 114773371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).