2-[5,5-dibromo-1-methoxy-2-(methoxymethyl)hexan-2-yl]-4-methyl-1-propan-2-ylcyclohexane

C19H36Br2O2 — CID 174162333

IUPAC2-[5,5-dibromo-1-methoxy-2-(methoxymethyl)hexan-2-yl]-4-methyl-1-propan-2-ylcyclohexane
SMILESCOCC(CCC(C)(Br)Br)(COC)C1CC(C)CCC1C(C)C
InChIInChI=1S/C19H36Br2O2/c1-14(2)16-8-7-15(3)11-17(16)19(12-22-5,13-23-6)10-9-18(4,20)21/h14-17H,7-13H2,1-6H3
InChIKeyYUQXBVRIXVBDOX-UHFFFAOYSA-N
MW456.30 g/mol
LogP6.26
Rot. Bonds9

About 2-[5,5-dibromo-1-methoxy-2-(methoxymethyl)hexan-2-yl]-4-methyl-1-propan-2-ylcyclohexane

2-[5,5-dibromo-1-methoxy-2-(methoxymethyl)hexan-2-yl]-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 174162333) has the molecular formula C19H36Br2O2 and a molecular weight of 456.30 g/mol. Its IUPAC name is 2-[5,5-dibromo-1-methoxy-2-(methoxymethyl)hexan-2-yl]-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name2-[5,5-dibromo-1-methoxy-2-(methoxymethyl)hexan-2-yl]-4-methyl-1-propan-2-ylcyclohexane
PubChem CID174162333
Molecular FormulaC19H36Br2O2
Molecular Weight456.30 g/mol
Exact Mass454.11
IUPAC Name2-[5,5-dibromo-1-methoxy-2-(methoxymethyl)hexan-2-yl]-4-methyl-1-propan-2-ylcyclohexane
SMILESCOCC(CCC(C)(Br)Br)(COC)C1CC(C)CCC1C(C)C
InChIInChI=1S/C19H36Br2O2/c1-14(2)16-8-7-15(3)11-17(16)19(12-22-5,13-23-6)10-9-18(4,20)21/h14-17H,7-13H2,1-6H3
InChIKeyYUQXBVRIXVBDOX-UHFFFAOYSA-N
XLogP6.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.30
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[5,5-dibromo-1-methoxy-2-(methoxymethyl)hexan-2-yl]-4-methyl-1-propan-2-ylcyclohexane with MolForge

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

Launch Full Analysis

Related Compounds

2-[1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]-4-methyl-1-propan-2-ylcyclohexane
CID 174162171
3-[2,3-dihydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)propoxy]-2-(5-methyl-2-propan-2-ylcyclohexyl)propane-1,2-diol
CID 139794288
2-[1,1-bis(5-methyl-2-propan-2-ylcyclohexyl)pentyl]-4-methyl-1-propan-2-ylcyclohexane
CID 19033807
[3-benzoyloxy-2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] benzoate
CID 66620113
ethyl 2-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)pentanoate
CID 83051486
(1S,2S,4R)-4-methyl-2-propan-2-ylcyclohexan-1-ol
CID 15605903
2,5-dihydroperoxy-2,5-dimethylhexane;2-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane
CID 21312410
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromo-2-methylpropanoate
CID 172643840
CID 66630118
CID 66630118
hypochlorous acid;5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 174568794
1-(5-methyl-2-propan-2-ylcyclohexyl)ethane-1,2-diol
CID 67111388
bis(5-methyl-2-propan-2-ylcyclohexyl)silane;methoxymethane
CID 160818316

Frequently Asked Questions

What is the IUPAC name of 2-[5,5-dibromo-1-methoxy-2-(methoxymethyl)hexan-2-yl]-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of 2-[5,5-dibromo-1-methoxy-2-(methoxymethyl)hexan-2-yl]-4-methyl-1-propan-2-ylcyclohexane (CID 174162333) is 2-[5,5-dibromo-1-methoxy-2-(methoxymethyl)hexan-2-yl]-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for 2-[5,5-dibromo-1-methoxy-2-(methoxymethyl)hexan-2-yl]-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for 2-[5,5-dibromo-1-methoxy-2-(methoxymethyl)hexan-2-yl]-4-methyl-1-propan-2-ylcyclohexane is COCC(CCC(C)(Br)Br)(COC)C1CC(C)CCC1C(C)C.
What is the InChIKey of 2-[5,5-dibromo-1-methoxy-2-(methoxymethyl)hexan-2-yl]-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is YUQXBVRIXVBDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36Br2O2/c1-14(2)16-8-7-15(3)11-17(16)19(12-22-5,13-23-6)10-9-18(4,20)21/h14-17H,7-13H2,1-6H3.
What are the key properties of 2-[5,5-dibromo-1-methoxy-2-(methoxymethyl)hexan-2-yl]-4-methyl-1-propan-2-ylcyclohexane?
2-[5,5-dibromo-1-methoxy-2-(methoxymethyl)hexan-2-yl]-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 456.30 g/mol, XLogP of 6.26, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-dibromo-1-methoxy-2-(methoxymethyl)hexan-2-yl]-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 174162333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).