4-methyl-2-[2-[4-[4-[4-[2-(4-methyl-5-octyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]phenyl]cyclohexyl]ethyl]-5-octyl-1,3-dioxane

C48H82O4 — CID 22000880

IUPAC4-methyl-2-[2-[4-[4-[4-[2-(4-methyl-5-octyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]phenyl]cyclohexyl]ethyl]-5-octyl-1,3-dioxane
SMILESCCCCCCCCC1COC(CCC2CCC(c3ccc(C4CCC(CCC5OCC(CCCCCCCC)C(C)O5)CC4)cc3)CC2)OC1C
InChIInChI=1S/C48H82O4/c1-5-7-9-11-13-15-17-45-35-49-47(51-37(45)3)33-23-39-19-25-41(26-20-39)43-29-31-44(32-30-43)42-27-21-40(22-28-42)24-34-48-50-36-46(38(4)52-48)18-16-14-12-10-8-6-2/h29-32,37-42,45-48H,5-28,33-36H2,1-4H3
InChIKeyALMMSAVWPLWSQX-UHFFFAOYSA-N
MW723.18 g/mol
LogP14.05
Rot. Bonds22

About 4-methyl-2-[2-[4-[4-[4-[2-(4-methyl-5-octyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]phenyl]cyclohexyl]ethyl]-5-octyl-1,3-dioxane

4-methyl-2-[2-[4-[4-[4-[2-(4-methyl-5-octyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]phenyl]cyclohexyl]ethyl]-5-octyl-1,3-dioxane (PubChem CID 22000880) has the molecular formula C48H82O4 and a molecular weight of 723.18 g/mol. Its IUPAC name is 4-methyl-2-[2-[4-[4-[4-[2-(4-methyl-5-octyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]phenyl]cyclohexyl]ethyl]-5-octyl-1,3-dioxane.

Molecular Properties

Compound Name4-methyl-2-[2-[4-[4-[4-[2-(4-methyl-5-octyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]phenyl]cyclohexyl]ethyl]-5-octyl-1,3-dioxane
PubChem CID22000880
Molecular FormulaC48H82O4
Molecular Weight723.18 g/mol
Exact Mass722.62
IUPAC Name4-methyl-2-[2-[4-[4-[4-[2-(4-methyl-5-octyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]phenyl]cyclohexyl]ethyl]-5-octyl-1,3-dioxane
SMILESCCCCCCCCC1COC(CCC2CCC(c3ccc(C4CCC(CCC5OCC(CCCCCCCC)C(C)O5)CC4)cc3)CC2)OC1C
InChIInChI=1S/C48H82O4/c1-5-7-9-11-13-15-17-45-35-49-47(51-37(45)3)33-23-39-19-25-41(26-20-39)43-29-31-44(32-30-43)42-27-21-40(22-28-42)24-34-48-50-36-46(38(4)52-48)18-16-14-12-10-8-6-2/h29-32,37-42,45-48H,5-28,33-36H2,1-4H3
InChIKeyALMMSAVWPLWSQX-UHFFFAOYSA-N
XLogP14.05
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.18
LogP ≤ 514.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-2-[2-[4-[4-[4-[2-(4-methyl-5-octyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]phenyl]cyclohexyl]ethyl]-5-octyl-1,3-dioxane with MolForge

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Related Compounds

1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
(2S,4R,5S)-2-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane
CID 67742702
1-(4-methylcyclohexyl)-4-(4-pentylcyclohexyl)benzene
CID 20538217
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-ethylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538252
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-fluoro-4-(4-tridecylcyclohexyl)benzene
CID 20560903
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenol
CID 142281267
1-fluoro-4-(4-octylcyclohexyl)benzene
CID 20560899
2-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]-1,4-dioxane
CID 56990135
2-[4-(3,4-difluorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane
CID 22406195

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-[4-[4-[4-[2-(4-methyl-5-octyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]phenyl]cyclohexyl]ethyl]-5-octyl-1,3-dioxane?
The IUPAC name of 4-methyl-2-[2-[4-[4-[4-[2-(4-methyl-5-octyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]phenyl]cyclohexyl]ethyl]-5-octyl-1,3-dioxane (CID 22000880) is 4-methyl-2-[2-[4-[4-[4-[2-(4-methyl-5-octyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]phenyl]cyclohexyl]ethyl]-5-octyl-1,3-dioxane.
What is the SMILES notation for 4-methyl-2-[2-[4-[4-[4-[2-(4-methyl-5-octyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]phenyl]cyclohexyl]ethyl]-5-octyl-1,3-dioxane?
The canonical SMILES for 4-methyl-2-[2-[4-[4-[4-[2-(4-methyl-5-octyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]phenyl]cyclohexyl]ethyl]-5-octyl-1,3-dioxane is CCCCCCCCC1COC(CCC2CCC(c3ccc(C4CCC(CCC5OCC(CCCCCCCC)C(C)O5)CC4)cc3)CC2)OC1C.
What is the InChIKey of 4-methyl-2-[2-[4-[4-[4-[2-(4-methyl-5-octyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]phenyl]cyclohexyl]ethyl]-5-octyl-1,3-dioxane?
The InChIKey is ALMMSAVWPLWSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H82O4/c1-5-7-9-11-13-15-17-45-35-49-47(51-37(45)3)33-23-39-19-25-41(26-20-39)43-29-31-44(32-30-43)42-27-21-40(22-28-42)24-34-48-50-36-46(38(4)52-48)18-16-14-12-10-8-6-2/h29-32,37-42,45-48H,5-28,33-36H2,1-4H3.
What are the key properties of 4-methyl-2-[2-[4-[4-[4-[2-(4-methyl-5-octyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]phenyl]cyclohexyl]ethyl]-5-octyl-1,3-dioxane?
4-methyl-2-[2-[4-[4-[4-[2-(4-methyl-5-octyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]phenyl]cyclohexyl]ethyl]-5-octyl-1,3-dioxane has a molecular weight of 723.18 g/mol, XLogP of 14.05, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-[4-[4-[4-[2-(4-methyl-5-octyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]phenyl]cyclohexyl]ethyl]-5-octyl-1,3-dioxane is sourced from PubChem (CID 22000880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).