1-(iodomethyl)-1-(2-methylpentoxy)-4-propan-2-ylcyclohexane

C16H31IO — CID 103285102

IUPAC1-(iodomethyl)-1-(2-methylpentoxy)-4-propan-2-ylcyclohexane
SMILESCCCC(C)COC1(CI)CCC(C(C)C)CC1
InChIInChI=1S/C16H31IO/c1-5-6-14(4)11-18-16(12-17)9-7-15(8-10-16)13(2)3/h13-15H,5-12H2,1-4H3
InChIKeyWQQZRAZRAVWKOD-UHFFFAOYSA-N
MW366.33 g/mol
LogP5.46
Rot. Bonds7

About 1-(iodomethyl)-1-(2-methylpentoxy)-4-propan-2-ylcyclohexane

1-(iodomethyl)-1-(2-methylpentoxy)-4-propan-2-ylcyclohexane (PubChem CID 103285102) has the molecular formula C16H31IO and a molecular weight of 366.33 g/mol. Its IUPAC name is 1-(iodomethyl)-1-(2-methylpentoxy)-4-propan-2-ylcyclohexane.

Molecular Properties

Compound Name1-(iodomethyl)-1-(2-methylpentoxy)-4-propan-2-ylcyclohexane
PubChem CID103285102
Molecular FormulaC16H31IO
Molecular Weight366.33 g/mol
Exact Mass366.14
IUPAC Name1-(iodomethyl)-1-(2-methylpentoxy)-4-propan-2-ylcyclohexane
SMILESCCCC(C)COC1(CI)CCC(C(C)C)CC1
InChIInChI=1S/C16H31IO/c1-5-6-14(4)11-18-16(12-17)9-7-15(8-10-16)13(2)3/h13-15H,5-12H2,1-4H3
InChIKeyWQQZRAZRAVWKOD-UHFFFAOYSA-N
XLogP5.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.33
LogP ≤ 55.46
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-(iodomethyl)-1-(2-methylpropoxy)-4-propan-2-ylcyclohexane
CID 114772775
1-(2-ethoxyethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane
CID 114772593
1-(iodomethyl)-4-propan-2-yl-1-(2,2,2-trifluoroethoxy)cyclohexane
CID 114773879
1-(2-cyclobutylethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane
CID 106204827
1-(bromomethyl)-4-ethyl-1-(2-methylpentoxy)cyclohexane
CID 103285066
[4-tert-butyl-1-(2-methylpentoxy)cyclohexyl]methanamine
CID 65052671
N-[[4-tert-butyl-1-(2-methylpentoxy)cyclohexyl]methyl]ethanamine
CID 103285214
N-[(1-pentan-2-yloxy-4-propan-2-ylcyclohexyl)methyl]ethanamine
CID 102984714
1-(iodomethyl)-1-(3-methylbutoxy)-4-propylcyclohexane
CID 114772898
N-[[1-(2,2-difluoroethoxy)-4-propan-2-ylcyclohexyl]methyl]ethanamine
CID 82007334
[4-(2-methylpentoxy)oxan-4-yl]methanamine
CID 65051545
4-tert-butyl-1-(2-ethylhexoxy)-1-(iodomethyl)cyclohexane
CID 114773371

Frequently Asked Questions

What is the IUPAC name of 1-(iodomethyl)-1-(2-methylpentoxy)-4-propan-2-ylcyclohexane?
The IUPAC name of 1-(iodomethyl)-1-(2-methylpentoxy)-4-propan-2-ylcyclohexane (CID 103285102) is 1-(iodomethyl)-1-(2-methylpentoxy)-4-propan-2-ylcyclohexane.
What is the SMILES notation for 1-(iodomethyl)-1-(2-methylpentoxy)-4-propan-2-ylcyclohexane?
The canonical SMILES for 1-(iodomethyl)-1-(2-methylpentoxy)-4-propan-2-ylcyclohexane is CCCC(C)COC1(CI)CCC(C(C)C)CC1.
What is the InChIKey of 1-(iodomethyl)-1-(2-methylpentoxy)-4-propan-2-ylcyclohexane?
The InChIKey is WQQZRAZRAVWKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31IO/c1-5-6-14(4)11-18-16(12-17)9-7-15(8-10-16)13(2)3/h13-15H,5-12H2,1-4H3.
What are the key properties of 1-(iodomethyl)-1-(2-methylpentoxy)-4-propan-2-ylcyclohexane?
1-(iodomethyl)-1-(2-methylpentoxy)-4-propan-2-ylcyclohexane has a molecular weight of 366.33 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethyl)-1-(2-methylpentoxy)-4-propan-2-ylcyclohexane is sourced from PubChem (CID 103285102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).