[5-bromo-1-methoxy-2-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane

C22H43BrO2 — CID 174162182

IUPAC[5-bromo-1-methoxy-2-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane
SMILESCOCC(CCC(Br)(CC(C)C)CC(C)C)(COC)C1CCCCC1
InChIInChI=1S/C22H43BrO2/c1-18(2)14-22(23,15-19(3)4)13-12-21(16-24-5,17-25-6)20-10-8-7-9-11-20/h18-20H,7-17H2,1-6H3
InChIKeyHZWPUWQTOWUJEC-UHFFFAOYSA-N
MW419.49 g/mol
LogP6.85
Rot. Bonds12

About [5-bromo-1-methoxy-2-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane

[5-bromo-1-methoxy-2-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane (PubChem CID 174162182) has the molecular formula C22H43BrO2 and a molecular weight of 419.49 g/mol. Its IUPAC name is [5-bromo-1-methoxy-2-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane.

Molecular Properties

Compound Name[5-bromo-1-methoxy-2-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane
PubChem CID174162182
Molecular FormulaC22H43BrO2
Molecular Weight419.49 g/mol
Exact Mass418.24
IUPAC Name[5-bromo-1-methoxy-2-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane
SMILESCOCC(CCC(Br)(CC(C)C)CC(C)C)(COC)C1CCCCC1
InChIInChI=1S/C22H43BrO2/c1-18(2)14-22(23,15-19(3)4)13-12-21(16-24-5,17-25-6)20-10-8-7-9-11-20/h18-20H,7-17H2,1-6H3
InChIKeyHZWPUWQTOWUJEC-UHFFFAOYSA-N
XLogP6.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-1-methoxy-2-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane?
The IUPAC name of [5-bromo-1-methoxy-2-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane (CID 174162182) is [5-bromo-1-methoxy-2-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane.
What is the SMILES notation for [5-bromo-1-methoxy-2-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane?
The canonical SMILES for [5-bromo-1-methoxy-2-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane is COCC(CCC(Br)(CC(C)C)CC(C)C)(COC)C1CCCCC1.
What is the InChIKey of [5-bromo-1-methoxy-2-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane?
The InChIKey is HZWPUWQTOWUJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43BrO2/c1-18(2)14-22(23,15-19(3)4)13-12-21(16-24-5,17-25-6)20-10-8-7-9-11-20/h18-20H,7-17H2,1-6H3.
What are the key properties of [5-bromo-1-methoxy-2-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane?
[5-bromo-1-methoxy-2-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane has a molecular weight of 419.49 g/mol, XLogP of 6.85, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-1-methoxy-2-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane is sourced from PubChem (CID 174162182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).