5-[4-(4-methylcyclohexyl)butyl]-2-[6-[4-(4-methylphenyl)phenoxy]hexyl]-1,3-dioxane

C34H50O3 — CID 59265408

IUPAC5-[4-(4-methylcyclohexyl)butyl]-2-[6-[4-(4-methylphenyl)phenoxy]hexyl]-1,3-dioxane
SMILESCc1ccc(-c2ccc(OCCCCCCC3OCC(CCCCC4CCC(C)CC4)CO3)cc2)cc1
InChIInChI=1S/C34H50O3/c1-27-12-16-29(17-13-27)9-6-7-10-30-25-36-34(37-26-30)11-5-3-4-8-24-35-33-22-20-32(21-23-33)31-18-14-28(2)15-19-31/h14-15,18-23,27,29-30,34H,3-13,16-17,24-26H2,1-2H3
InChIKeyMJEFGQFGCANRFA-UHFFFAOYSA-N
MW506.77 g/mol
LogP9.37
Rot. Bonds14

About 5-[4-(4-methylcyclohexyl)butyl]-2-[6-[4-(4-methylphenyl)phenoxy]hexyl]-1,3-dioxane

5-[4-(4-methylcyclohexyl)butyl]-2-[6-[4-(4-methylphenyl)phenoxy]hexyl]-1,3-dioxane (PubChem CID 59265408) has the molecular formula C34H50O3 and a molecular weight of 506.77 g/mol. Its IUPAC name is 5-[4-(4-methylcyclohexyl)butyl]-2-[6-[4-(4-methylphenyl)phenoxy]hexyl]-1,3-dioxane.

Molecular Properties

Compound Name5-[4-(4-methylcyclohexyl)butyl]-2-[6-[4-(4-methylphenyl)phenoxy]hexyl]-1,3-dioxane
PubChem CID59265408
Molecular FormulaC34H50O3
Molecular Weight506.77 g/mol
Exact Mass506.38
IUPAC Name5-[4-(4-methylcyclohexyl)butyl]-2-[6-[4-(4-methylphenyl)phenoxy]hexyl]-1,3-dioxane
SMILESCc1ccc(-c2ccc(OCCCCCCC3OCC(CCCCC4CCC(C)CC4)CO3)cc2)cc1
InChIInChI=1S/C34H50O3/c1-27-12-16-29(17-13-27)9-6-7-10-30-25-36-34(37-26-30)11-5-3-4-8-24-35-33-22-20-32(21-23-33)31-18-14-28(2)15-19-31/h14-15,18-23,27,29-30,34H,3-13,16-17,24-26H2,1-2H3
InChIKeyMJEFGQFGCANRFA-UHFFFAOYSA-N
XLogP9.37
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.77
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-methylcyclohexyl)propoxy]-4-[4-[3-(4-methylcyclohexyl)propoxy]phenyl]benzene
CID 19738810
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
2-[6-[4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]phenyl]phenoxy]hexyl]oxirane
CID 87427426
1-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]-4-[6-(4-methylphenoxy)hexoxy]benzene
CID 59265311
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
5-[2-(5-decyl-1,3-dioxan-2-yl)ethyl]-2-(4-heptoxyphenyl)pyridine
CID 19821352
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
5-(7-cyclopropylheptoxy)-2-(4-nonoxyphenyl)pyrimidine
CID 14474617
5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474626

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methylcyclohexyl)butyl]-2-[6-[4-(4-methylphenyl)phenoxy]hexyl]-1,3-dioxane?
The IUPAC name of 5-[4-(4-methylcyclohexyl)butyl]-2-[6-[4-(4-methylphenyl)phenoxy]hexyl]-1,3-dioxane (CID 59265408) is 5-[4-(4-methylcyclohexyl)butyl]-2-[6-[4-(4-methylphenyl)phenoxy]hexyl]-1,3-dioxane.
What is the SMILES notation for 5-[4-(4-methylcyclohexyl)butyl]-2-[6-[4-(4-methylphenyl)phenoxy]hexyl]-1,3-dioxane?
The canonical SMILES for 5-[4-(4-methylcyclohexyl)butyl]-2-[6-[4-(4-methylphenyl)phenoxy]hexyl]-1,3-dioxane is Cc1ccc(-c2ccc(OCCCCCCC3OCC(CCCCC4CCC(C)CC4)CO3)cc2)cc1.
What is the InChIKey of 5-[4-(4-methylcyclohexyl)butyl]-2-[6-[4-(4-methylphenyl)phenoxy]hexyl]-1,3-dioxane?
The InChIKey is MJEFGQFGCANRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O3/c1-27-12-16-29(17-13-27)9-6-7-10-30-25-36-34(37-26-30)11-5-3-4-8-24-35-33-22-20-32(21-23-33)31-18-14-28(2)15-19-31/h14-15,18-23,27,29-30,34H,3-13,16-17,24-26H2,1-2H3.
What are the key properties of 5-[4-(4-methylcyclohexyl)butyl]-2-[6-[4-(4-methylphenyl)phenoxy]hexyl]-1,3-dioxane?
5-[4-(4-methylcyclohexyl)butyl]-2-[6-[4-(4-methylphenyl)phenoxy]hexyl]-1,3-dioxane has a molecular weight of 506.77 g/mol, XLogP of 9.37, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methylcyclohexyl)butyl]-2-[6-[4-(4-methylphenyl)phenoxy]hexyl]-1,3-dioxane is sourced from PubChem (CID 59265408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).