ethane;1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)benzene;2-[4-[hydroperoxy-[4-(4-methylcyclohexyl)phenyl]methyl]cyclohexyl]-5-methyl-1,3-dioxane

C56H92O6 — CID 90785194

IUPACethane;1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)benzene;2-[4-[hydroperoxy-[4-(4-methylcyclohexyl)phenyl]methyl]cyclohexyl]-5-methyl-1,3-dioxane
SMILESCC.CC.CC1CCC(c2ccc(C(OO)C3CCC(C4CCC(C)CC4)CC3)cc2)CC1.CC1CCC(c2ccc(C(OO)C3CCC(C4OCC(C)CO4)CC3)cc2)CC1
InChIInChI=1S/C27H42O2.C25H38O4.2C2H6/c1-19-3-7-21(8-4-19)23-11-15-25(16-12-23)27(29-28)26-17-13-24(14-18-26)22-9-5-20(2)6-10-22;1-17-3-5-19(6-4-17)20-7-9-21(10-8-20)24(29-26)22-11-13-23(14-12-22)25-27-15-18(2)16-28-25;2*1-2/h11-12,15-16,19-22,24,26-28H,3-10,13-14,17-18H2,1-2H3;7-10,17-19,22-26H,3-6,11-16H2,1-2H3;2*1-2H3
InChIKeyKJUXCLAGESJJKU-UHFFFAOYSA-N
MW861.35 g/mol
LogP16.52
Rot. Bonds10

About ethane;1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)benzene;2-[4-[hydroperoxy-[4-(4-methylcyclohexyl)phenyl]methyl]cyclohexyl]-5-methyl-1,3-dioxane

ethane;1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)benzene;2-[4-[hydroperoxy-[4-(4-methylcyclohexyl)phenyl]methyl]cyclohexyl]-5-methyl-1,3-dioxane (PubChem CID 90785194) has the molecular formula C56H92O6 and a molecular weight of 861.35 g/mol. Its IUPAC name is ethane;1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)benzene;2-[4-[hydroperoxy-[4-(4-methylcyclohexyl)phenyl]methyl]cyclohexyl]-5-methyl-1,3-dioxane.

Molecular Properties

Compound Nameethane;1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)benzene;2-[4-[hydroperoxy-[4-(4-methylcyclohexyl)phenyl]methyl]cyclohexyl]-5-methyl-1,3-dioxane
PubChem CID90785194
Molecular FormulaC56H92O6
Molecular Weight861.35 g/mol
Exact Mass860.69
IUPAC Nameethane;1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)benzene;2-[4-[hydroperoxy-[4-(4-methylcyclohexyl)phenyl]methyl]cyclohexyl]-5-methyl-1,3-dioxane
SMILESCC.CC.CC1CCC(c2ccc(C(OO)C3CCC(C4CCC(C)CC4)CC3)cc2)CC1.CC1CCC(c2ccc(C(OO)C3CCC(C4OCC(C)CO4)CC3)cc2)CC1
InChIInChI=1S/C27H42O2.C25H38O4.2C2H6/c1-19-3-7-21(8-4-19)23-11-15-25(16-12-23)27(29-28)26-17-13-24(14-18-26)22-9-5-20(2)6-10-22;1-17-3-5-19(6-4-17)20-7-9-21(10-8-20)24(29-26)22-11-13-23(14-12-22)25-27-15-18(2)16-28-25;2*1-2/h11-12,15-16,19-22,24,26-28H,3-10,13-14,17-18H2,1-2H3;7-10,17-19,22-26H,3-6,11-16H2,1-2H3;2*1-2H3
InChIKeyKJUXCLAGESJJKU-UHFFFAOYSA-N
XLogP16.52
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.35
LogP ≤ 516.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze ethane;1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)benzene;2-[4-[hydroperoxy-[4-(4-methylcyclohexyl)phenyl]methyl]cyclohexyl]-5-methyl-1,3-dioxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)benzene;2-[4-[hydroperoxy-[4-(4-methylcyclohexyl)phenyl]methyl]cyclohexyl]-5-methyl-1,3-dioxane?
The IUPAC name of ethane;1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)benzene;2-[4-[hydroperoxy-[4-(4-methylcyclohexyl)phenyl]methyl]cyclohexyl]-5-methyl-1,3-dioxane (CID 90785194) is ethane;1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)benzene;2-[4-[hydroperoxy-[4-(4-methylcyclohexyl)phenyl]methyl]cyclohexyl]-5-methyl-1,3-dioxane.
What is the SMILES notation for ethane;1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)benzene;2-[4-[hydroperoxy-[4-(4-methylcyclohexyl)phenyl]methyl]cyclohexyl]-5-methyl-1,3-dioxane?
The canonical SMILES for ethane;1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)benzene;2-[4-[hydroperoxy-[4-(4-methylcyclohexyl)phenyl]methyl]cyclohexyl]-5-methyl-1,3-dioxane is CC.CC.CC1CCC(c2ccc(C(OO)C3CCC(C4CCC(C)CC4)CC3)cc2)CC1.CC1CCC(c2ccc(C(OO)C3CCC(C4OCC(C)CO4)CC3)cc2)CC1.
What is the InChIKey of ethane;1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)benzene;2-[4-[hydroperoxy-[4-(4-methylcyclohexyl)phenyl]methyl]cyclohexyl]-5-methyl-1,3-dioxane?
The InChIKey is KJUXCLAGESJJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O2.C25H38O4.2C2H6/c1-19-3-7-21(8-4-19)23-11-15-25(16-12-23)27(29-28)26-17-13-24(14-18-26)22-9-5-20(2)6-10-22;1-17-3-5-19(6-4-17)20-7-9-21(10-8-20)24(29-26)22-11-13-23(14-12-22)25-27-15-18(2)16-28-25;2*1-2/h11-12,15-16,19-22,24,26-28H,3-10,13-14,17-18H2,1-2H3;7-10,17-19,22-26H,3-6,11-16H2,1-2H3;2*1-2H3.
What are the key properties of ethane;1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)benzene;2-[4-[hydroperoxy-[4-(4-methylcyclohexyl)phenyl]methyl]cyclohexyl]-5-methyl-1,3-dioxane?
ethane;1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)benzene;2-[4-[hydroperoxy-[4-(4-methylcyclohexyl)phenyl]methyl]cyclohexyl]-5-methyl-1,3-dioxane has a molecular weight of 861.35 g/mol, XLogP of 16.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)benzene;2-[4-[hydroperoxy-[4-(4-methylcyclohexyl)phenyl]methyl]cyclohexyl]-5-methyl-1,3-dioxane is sourced from PubChem (CID 90785194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).