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

C44H68O4 — CID 139734073

IUPAC4-methyl-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]-5-octyl-2-(4-phenylphenyl)-1,3-dioxane
SMILESCCCCCCCCC1COC(C2CCC(C3(C)OC(c4ccc(-c5ccccc5)cc4)OCC3CCCCCCCC)CC2)OC1C
InChIInChI=1S/C44H68O4/c1-5-7-9-11-13-16-22-39-32-45-42(47-34(39)3)37-28-30-40(31-29-37)44(4)41(23-19-14-12-10-8-6-2)33-46-43(48-44)38-26-24-36(25-27-38)35-20-17-15-18-21-35/h15,17-18,20-21,24-27,34,37,39-43H,5-14,16,19,22-23,28-33H2,1-4H3
InChIKeyKUQFKPJXLCVZCV-UHFFFAOYSA-N
MW661.02 g/mol
LogP12.46
Rot. Bonds18

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

4-methyl-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]-5-octyl-2-(4-phenylphenyl)-1,3-dioxane (PubChem CID 139734073) has the molecular formula C44H68O4 and a molecular weight of 661.02 g/mol. Its IUPAC name is 4-methyl-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]-5-octyl-2-(4-phenylphenyl)-1,3-dioxane.

Molecular Properties

Compound Name4-methyl-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]-5-octyl-2-(4-phenylphenyl)-1,3-dioxane
PubChem CID139734073
Molecular FormulaC44H68O4
Molecular Weight661.02 g/mol
Exact Mass660.51
IUPAC Name4-methyl-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]-5-octyl-2-(4-phenylphenyl)-1,3-dioxane
SMILESCCCCCCCCC1COC(C2CCC(C3(C)OC(c4ccc(-c5ccccc5)cc4)OCC3CCCCCCCC)CC2)OC1C
InChIInChI=1S/C44H68O4/c1-5-7-9-11-13-16-22-39-32-45-42(47-34(39)3)37-28-30-40(31-29-37)44(4)41(23-19-14-12-10-8-6-2)33-46-43(48-44)38-26-24-36(25-27-38)35-20-17-15-18-21-35/h15,17-18,20-21,24-27,34,37,39-43H,5-14,16,19,22-23,28-33H2,1-4H3
InChIKeyKUQFKPJXLCVZCV-UHFFFAOYSA-N
XLogP12.46
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.02
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]-5-octyl-2-(4-phenylphenyl)-1,3-dioxane?
The IUPAC name of 4-methyl-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]-5-octyl-2-(4-phenylphenyl)-1,3-dioxane (CID 139734073) is 4-methyl-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]-5-octyl-2-(4-phenylphenyl)-1,3-dioxane.
What is the SMILES notation for 4-methyl-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]-5-octyl-2-(4-phenylphenyl)-1,3-dioxane?
The canonical SMILES for 4-methyl-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]-5-octyl-2-(4-phenylphenyl)-1,3-dioxane is CCCCCCCCC1COC(C2CCC(C3(C)OC(c4ccc(-c5ccccc5)cc4)OCC3CCCCCCCC)CC2)OC1C.
What is the InChIKey of 4-methyl-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]-5-octyl-2-(4-phenylphenyl)-1,3-dioxane?
The InChIKey is KUQFKPJXLCVZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68O4/c1-5-7-9-11-13-16-22-39-32-45-42(47-34(39)3)37-28-30-40(31-29-37)44(4)41(23-19-14-12-10-8-6-2)33-46-43(48-44)38-26-24-36(25-27-38)35-20-17-15-18-21-35/h15,17-18,20-21,24-27,34,37,39-43H,5-14,16,19,22-23,28-33H2,1-4H3.
What are the key properties of 4-methyl-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]-5-octyl-2-(4-phenylphenyl)-1,3-dioxane?
4-methyl-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]-5-octyl-2-(4-phenylphenyl)-1,3-dioxane has a molecular weight of 661.02 g/mol, XLogP of 12.46, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]-5-octyl-2-(4-phenylphenyl)-1,3-dioxane is sourced from PubChem (CID 139734073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).