2-[5-bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]-4-methyl-1-propan-2-ylcyclohexane

C28H55BrO2 — CID 174162166

IUPAC2-[5-bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]-4-methyl-1-propan-2-ylcyclohexane
SMILESCCOCC(CCC(Br)(CC(C)C)CC(C)C)(COCC)C1CC(C)CCC1C(C)C
InChIInChI=1S/C28H55BrO2/c1-10-30-19-27(20-31-11-2,26-16-24(9)12-13-25(26)23(7)8)14-15-28(29,17-21(3)4)18-22(5)6/h21-26H,10-20H2,1-9H3
InChIKeyFVXPYDLCEPKYGI-UHFFFAOYSA-N
MW503.65 g/mol
LogP8.76
Rot. Bonds15

About 2-[5-bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]-4-methyl-1-propan-2-ylcyclohexane

2-[5-bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 174162166) has the molecular formula C28H55BrO2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 2-[5-bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name2-[5-bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]-4-methyl-1-propan-2-ylcyclohexane
PubChem CID174162166
Molecular FormulaC28H55BrO2
Molecular Weight503.65 g/mol
Exact Mass502.34
IUPAC Name2-[5-bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]-4-methyl-1-propan-2-ylcyclohexane
SMILESCCOCC(CCC(Br)(CC(C)C)CC(C)C)(COCC)C1CC(C)CCC1C(C)C
InChIInChI=1S/C28H55BrO2/c1-10-30-19-27(20-31-11-2,26-16-24(9)12-13-25(26)23(7)8)14-15-28(29,17-21(3)4)18-22(5)6/h21-26H,10-20H2,1-9H3
InChIKeyFVXPYDLCEPKYGI-UHFFFAOYSA-N
XLogP8.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 58.76
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 2-[5-bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of 2-[5-bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]-4-methyl-1-propan-2-ylcyclohexane (CID 174162166) is 2-[5-bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for 2-[5-bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for 2-[5-bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]-4-methyl-1-propan-2-ylcyclohexane is CCOCC(CCC(Br)(CC(C)C)CC(C)C)(COCC)C1CC(C)CCC1C(C)C.
What is the InChIKey of 2-[5-bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is FVXPYDLCEPKYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55BrO2/c1-10-30-19-27(20-31-11-2,26-16-24(9)12-13-25(26)23(7)8)14-15-28(29,17-21(3)4)18-22(5)6/h21-26H,10-20H2,1-9H3.
What are the key properties of 2-[5-bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]-4-methyl-1-propan-2-ylcyclohexane?
2-[5-bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 503.65 g/mol, XLogP of 8.76, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-ethoxy-2-(ethoxymethyl)-7-methyl-5-(2-methylpropyl)octan-2-yl]-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 174162166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).