5-(4-butyl-2-cyclohexylphenyl)-2-(4-butylphenyl)-1,3-dioxane

C30H42O2 — CID 70410239

IUPAC5-(4-butyl-2-cyclohexylphenyl)-2-(4-butylphenyl)-1,3-dioxane
SMILESCCCCc1ccc(C2OCC(c3ccc(CCCC)cc3C3CCCCC3)CO2)cc1
InChIInChI=1S/C30H42O2/c1-3-5-10-23-14-17-26(18-15-23)30-31-21-27(22-32-30)28-19-16-24(11-6-4-2)20-29(28)25-12-8-7-9-13-25/h14-20,25,27,30H,3-13,21-22H2,1-2H3
InChIKeyOFOAPGHQTWFSSV-UHFFFAOYSA-N
MW434.66 g/mol
LogP8.25
Rot. Bonds9

About 5-(4-butyl-2-cyclohexylphenyl)-2-(4-butylphenyl)-1,3-dioxane

5-(4-butyl-2-cyclohexylphenyl)-2-(4-butylphenyl)-1,3-dioxane (PubChem CID 70410239) has the molecular formula C30H42O2 and a molecular weight of 434.66 g/mol. Its IUPAC name is 5-(4-butyl-2-cyclohexylphenyl)-2-(4-butylphenyl)-1,3-dioxane.

Molecular Properties

Compound Name5-(4-butyl-2-cyclohexylphenyl)-2-(4-butylphenyl)-1,3-dioxane
PubChem CID70410239
Molecular FormulaC30H42O2
Molecular Weight434.66 g/mol
Exact Mass434.32
IUPAC Name5-(4-butyl-2-cyclohexylphenyl)-2-(4-butylphenyl)-1,3-dioxane
SMILESCCCCc1ccc(C2OCC(c3ccc(CCCC)cc3C3CCCCC3)CO2)cc1
InChIInChI=1S/C30H42O2/c1-3-5-10-23-14-17-26(18-15-23)30-31-21-27(22-32-30)28-19-16-24(11-6-4-2)20-29(28)25-12-8-7-9-13-25/h14-20,25,27,30H,3-13,21-22H2,1-2H3
InChIKeyOFOAPGHQTWFSSV-UHFFFAOYSA-N
XLogP8.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-butylphenyl)-2-phenyl-1,3-dioxane
CID 141451860
(1S,8R)-4-butyltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 10726726
3,6-bis(4-butylphenyl)-1,2,4,5-tetraoxane
CID 44573810
3,9-bis(4-octadecylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 139895760
2-(4-pent-4-enylphenyl)-5-(4-propylphenyl)-1,3-dioxane
CID 139780584
2-(4-isothiocyanatophenyl)-5-(4-pentylphenyl)-1,3-dioxane
CID 14149958
2-cyclobutyl-1-fluoro-4-pentylbenzene
CID 143474890
2-(4-hex-5-enylphenyl)-5-(4-propylphenyl)-1,3-dioxane
CID 139780813
2-cyclohexyl-1-ethyl-4-propylbenzene
CID 154394509
2,5-bis(4-methylphenyl)-1,3-dioxane;1,4-bis(4-octylphenyl)piperazine
CID 91472105
2-[4-(4-propylcyclohexyl)phenyl]-5-(4-propylphenyl)-1,3-dioxane
CID 70410242
2-cyclohexyl-4-[4-(3-cyclohexyl-4-hydroxyphenyl)butyl]phenol
CID 23127930

Frequently Asked Questions

What is the IUPAC name of 5-(4-butyl-2-cyclohexylphenyl)-2-(4-butylphenyl)-1,3-dioxane?
The IUPAC name of 5-(4-butyl-2-cyclohexylphenyl)-2-(4-butylphenyl)-1,3-dioxane (CID 70410239) is 5-(4-butyl-2-cyclohexylphenyl)-2-(4-butylphenyl)-1,3-dioxane.
What is the SMILES notation for 5-(4-butyl-2-cyclohexylphenyl)-2-(4-butylphenyl)-1,3-dioxane?
The canonical SMILES for 5-(4-butyl-2-cyclohexylphenyl)-2-(4-butylphenyl)-1,3-dioxane is CCCCc1ccc(C2OCC(c3ccc(CCCC)cc3C3CCCCC3)CO2)cc1.
What is the InChIKey of 5-(4-butyl-2-cyclohexylphenyl)-2-(4-butylphenyl)-1,3-dioxane?
The InChIKey is OFOAPGHQTWFSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O2/c1-3-5-10-23-14-17-26(18-15-23)30-31-21-27(22-32-30)28-19-16-24(11-6-4-2)20-29(28)25-12-8-7-9-13-25/h14-20,25,27,30H,3-13,21-22H2,1-2H3.
What are the key properties of 5-(4-butyl-2-cyclohexylphenyl)-2-(4-butylphenyl)-1,3-dioxane?
5-(4-butyl-2-cyclohexylphenyl)-2-(4-butylphenyl)-1,3-dioxane has a molecular weight of 434.66 g/mol, XLogP of 8.25, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butyl-2-cyclohexylphenyl)-2-(4-butylphenyl)-1,3-dioxane is sourced from PubChem (CID 70410239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).