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

C48H76O4 — CID 139734077

IUPAC4-methyl-2-[2-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]ethyl]-5-octyl-2-[2-(4-phenylphenyl)ethyl]-1,3-dioxane
SMILESCCCCCCCCC1COC(C2CCC(CCC3(CCc4ccc(-c5ccccc5)cc4)OCC(CCCCCCCC)C(C)O3)CC2)OC1C
InChIInChI=1S/C48H76O4/c1-5-7-9-11-13-16-22-45-36-49-47(51-38(45)3)44-30-26-41(27-31-44)33-35-48(50-37-46(39(4)52-48)23-17-14-12-10-8-6-2)34-32-40-24-28-43(29-25-40)42-20-18-15-19-21-42/h15,18-21,24-25,28-29,38-39,41,44-47H,5-14,16-17,22-23,26-27,30-37H2,1-4H3
InChIKeyNBICISBLIBQVGT-UHFFFAOYSA-N
MW717.13 g/mol
LogP13.50
Rot. Bonds22

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

4-methyl-2-[2-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]ethyl]-5-octyl-2-[2-(4-phenylphenyl)ethyl]-1,3-dioxane (PubChem CID 139734077) has the molecular formula C48H76O4 and a molecular weight of 717.13 g/mol. Its IUPAC name is 4-methyl-2-[2-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]ethyl]-5-octyl-2-[2-(4-phenylphenyl)ethyl]-1,3-dioxane.

Molecular Properties

Compound Name4-methyl-2-[2-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]ethyl]-5-octyl-2-[2-(4-phenylphenyl)ethyl]-1,3-dioxane
PubChem CID139734077
Molecular FormulaC48H76O4
Molecular Weight717.13 g/mol
Exact Mass716.57
IUPAC Name4-methyl-2-[2-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]ethyl]-5-octyl-2-[2-(4-phenylphenyl)ethyl]-1,3-dioxane
SMILESCCCCCCCCC1COC(C2CCC(CCC3(CCc4ccc(-c5ccccc5)cc4)OCC(CCCCCCCC)C(C)O3)CC2)OC1C
InChIInChI=1S/C48H76O4/c1-5-7-9-11-13-16-22-45-36-49-47(51-38(45)3)44-30-26-41(27-31-44)33-35-48(50-37-46(39(4)52-48)23-17-14-12-10-8-6-2)34-32-40-24-28-43(29-25-40)42-20-18-15-19-21-42/h15,18-21,24-25,28-29,38-39,41,44-47H,5-14,16-17,22-23,26-27,30-37H2,1-4H3
InChIKeyNBICISBLIBQVGT-UHFFFAOYSA-N
XLogP13.50
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.13
LogP ≤ 513.50
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-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]ethyl]-5-octyl-2-[2-(4-phenylphenyl)ethyl]-1,3-dioxane with MolForge

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Related Compounds

4-methyl-4-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]-5-octyl-2-(4-phenylphenyl)-1,3-dioxane
CID 139734073
(2S,4R,5S)-2-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane
CID 67742702
2-[4-(3,4-difluorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane
CID 22406195
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
1-pentadecyl-4-phenylbenzene
CID 57166115
1-chloro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54560708
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]ethyl]-5-octyl-2-[2-(4-phenylphenyl)ethyl]-1,3-dioxane?
The IUPAC name of 4-methyl-2-[2-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]ethyl]-5-octyl-2-[2-(4-phenylphenyl)ethyl]-1,3-dioxane (CID 139734077) is 4-methyl-2-[2-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]ethyl]-5-octyl-2-[2-(4-phenylphenyl)ethyl]-1,3-dioxane.
What is the SMILES notation for 4-methyl-2-[2-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]ethyl]-5-octyl-2-[2-(4-phenylphenyl)ethyl]-1,3-dioxane?
The canonical SMILES for 4-methyl-2-[2-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]ethyl]-5-octyl-2-[2-(4-phenylphenyl)ethyl]-1,3-dioxane is CCCCCCCCC1COC(C2CCC(CCC3(CCc4ccc(-c5ccccc5)cc4)OCC(CCCCCCCC)C(C)O3)CC2)OC1C.
What is the InChIKey of 4-methyl-2-[2-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]ethyl]-5-octyl-2-[2-(4-phenylphenyl)ethyl]-1,3-dioxane?
The InChIKey is NBICISBLIBQVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H76O4/c1-5-7-9-11-13-16-22-45-36-49-47(51-38(45)3)44-30-26-41(27-31-44)33-35-48(50-37-46(39(4)52-48)23-17-14-12-10-8-6-2)34-32-40-24-28-43(29-25-40)42-20-18-15-19-21-42/h15,18-21,24-25,28-29,38-39,41,44-47H,5-14,16-17,22-23,26-27,30-37H2,1-4H3.
What are the key properties of 4-methyl-2-[2-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]ethyl]-5-octyl-2-[2-(4-phenylphenyl)ethyl]-1,3-dioxane?
4-methyl-2-[2-[4-(4-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]ethyl]-5-octyl-2-[2-(4-phenylphenyl)ethyl]-1,3-dioxane has a molecular weight of 717.13 g/mol, XLogP of 13.50, 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-methyl-5-octyl-1,3-dioxan-2-yl)cyclohexyl]ethyl]-5-octyl-2-[2-(4-phenylphenyl)ethyl]-1,3-dioxane is sourced from PubChem (CID 139734077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).