[5-bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane

C24H47BrO2 — CID 174162177

IUPAC[5-bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane
SMILESCCOCC(CCC(Br)(CC(C)C)CC(C)C)(COCC)C1CCCCC1
InChIInChI=1S/C24H47BrO2/c1-7-26-18-23(19-27-8-2,22-12-10-9-11-13-22)14-15-24(25,16-20(3)4)17-21(5)6/h20-22H,7-19H2,1-6H3
InChIKeyFRVRSDDNAYUBCC-UHFFFAOYSA-N
MW447.54 g/mol
LogP7.63
Rot. Bonds14

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

[5-bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane (PubChem CID 174162177) has the molecular formula C24H47BrO2 and a molecular weight of 447.54 g/mol. Its IUPAC name is [5-bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane.

Molecular Properties

Compound Name[5-bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane
PubChem CID174162177
Molecular FormulaC24H47BrO2
Molecular Weight447.54 g/mol
Exact Mass446.28
IUPAC Name[5-bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane
SMILESCCOCC(CCC(Br)(CC(C)C)CC(C)C)(COCC)C1CCCCC1
InChIInChI=1S/C24H47BrO2/c1-7-26-18-23(19-27-8-2,22-12-10-9-11-13-22)14-15-24(25,16-20(3)4)17-21(5)6/h20-22H,7-19H2,1-6H3
InChIKeyFRVRSDDNAYUBCC-UHFFFAOYSA-N
XLogP7.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 57.63
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-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane?
The IUPAC name of [5-bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane (CID 174162177) is [5-bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane.
What is the SMILES notation for [5-bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane?
The canonical SMILES for [5-bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane is CCOCC(CCC(Br)(CC(C)C)CC(C)C)(COCC)C1CCCCC1.
What is the InChIKey of [5-bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane?
The InChIKey is FRVRSDDNAYUBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47BrO2/c1-7-26-18-23(19-27-8-2,22-12-10-9-11-13-22)14-15-24(25,16-20(3)4)17-21(5)6/h20-22H,7-19H2,1-6H3.
What are the key properties of [5-bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane?
[5-bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane has a molecular weight of 447.54 g/mol, XLogP of 7.63, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]cyclohexane is sourced from PubChem (CID 174162177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).