1-[5-bromo-8-methyl-5-(3-methylbutyl)-1-propoxy-2-(propoxymethyl)nonan-2-yl]-4-methylcyclohexane

C29H57BrO2 — CID 174162254

IUPAC1-[5-bromo-8-methyl-5-(3-methylbutyl)-1-propoxy-2-(propoxymethyl)nonan-2-yl]-4-methylcyclohexane
SMILESCCCOCC(CCC(Br)(CCC(C)C)CCC(C)C)(COCCC)C1CCC(C)CC1
InChIInChI=1S/C29H57BrO2/c1-8-20-31-22-28(23-32-21-9-2,27-12-10-26(7)11-13-27)18-19-29(30,16-14-24(3)4)17-15-25(5)6/h24-27H,8-23H2,1-7H3
InChIKeyOGMHADLUIAUPSN-UHFFFAOYSA-N
MW517.68 g/mol
LogP9.44
Rot. Bonds18

About 1-[5-bromo-8-methyl-5-(3-methylbutyl)-1-propoxy-2-(propoxymethyl)nonan-2-yl]-4-methylcyclohexane

1-[5-bromo-8-methyl-5-(3-methylbutyl)-1-propoxy-2-(propoxymethyl)nonan-2-yl]-4-methylcyclohexane (PubChem CID 174162254) has the molecular formula C29H57BrO2 and a molecular weight of 517.68 g/mol. Its IUPAC name is 1-[5-bromo-8-methyl-5-(3-methylbutyl)-1-propoxy-2-(propoxymethyl)nonan-2-yl]-4-methylcyclohexane.

Molecular Properties

Compound Name1-[5-bromo-8-methyl-5-(3-methylbutyl)-1-propoxy-2-(propoxymethyl)nonan-2-yl]-4-methylcyclohexane
PubChem CID174162254
Molecular FormulaC29H57BrO2
Molecular Weight517.68 g/mol
Exact Mass516.35
IUPAC Name1-[5-bromo-8-methyl-5-(3-methylbutyl)-1-propoxy-2-(propoxymethyl)nonan-2-yl]-4-methylcyclohexane
SMILESCCCOCC(CCC(Br)(CCC(C)C)CCC(C)C)(COCCC)C1CCC(C)CC1
InChIInChI=1S/C29H57BrO2/c1-8-20-31-22-28(23-32-21-9-2,27-12-10-26(7)11-13-27)18-19-29(30,16-14-24(3)4)17-15-25(5)6/h24-27H,8-23H2,1-7H3
InChIKeyOGMHADLUIAUPSN-UHFFFAOYSA-N
XLogP9.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.68
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[5-bromo-8-methyl-5-(3-methylbutyl)-1-propoxy-2-(propoxymethyl)nonan-2-yl]-4-methylcyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-8-methyl-5-(3-methylbutyl)-1-propoxy-2-(propoxymethyl)nonan-2-yl]-4-methylcyclohexane?
The IUPAC name of 1-[5-bromo-8-methyl-5-(3-methylbutyl)-1-propoxy-2-(propoxymethyl)nonan-2-yl]-4-methylcyclohexane (CID 174162254) is 1-[5-bromo-8-methyl-5-(3-methylbutyl)-1-propoxy-2-(propoxymethyl)nonan-2-yl]-4-methylcyclohexane.
What is the SMILES notation for 1-[5-bromo-8-methyl-5-(3-methylbutyl)-1-propoxy-2-(propoxymethyl)nonan-2-yl]-4-methylcyclohexane?
The canonical SMILES for 1-[5-bromo-8-methyl-5-(3-methylbutyl)-1-propoxy-2-(propoxymethyl)nonan-2-yl]-4-methylcyclohexane is CCCOCC(CCC(Br)(CCC(C)C)CCC(C)C)(COCCC)C1CCC(C)CC1.
What is the InChIKey of 1-[5-bromo-8-methyl-5-(3-methylbutyl)-1-propoxy-2-(propoxymethyl)nonan-2-yl]-4-methylcyclohexane?
The InChIKey is OGMHADLUIAUPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57BrO2/c1-8-20-31-22-28(23-32-21-9-2,27-12-10-26(7)11-13-27)18-19-29(30,16-14-24(3)4)17-15-25(5)6/h24-27H,8-23H2,1-7H3.
What are the key properties of 1-[5-bromo-8-methyl-5-(3-methylbutyl)-1-propoxy-2-(propoxymethyl)nonan-2-yl]-4-methylcyclohexane?
1-[5-bromo-8-methyl-5-(3-methylbutyl)-1-propoxy-2-(propoxymethyl)nonan-2-yl]-4-methylcyclohexane has a molecular weight of 517.68 g/mol, XLogP of 9.44, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-8-methyl-5-(3-methylbutyl)-1-propoxy-2-(propoxymethyl)nonan-2-yl]-4-methylcyclohexane is sourced from PubChem (CID 174162254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).