ethane;2-[(E)-2-(4-methylcyclohexyl)ethenyl]-5-(4-methylphenyl)-1,3-dioxane;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]pyrimidine;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]-1,3-dioxane

C64H98N2O4 — CID 54135911

IUPACethane;2-[(E)-2-(4-methylcyclohexyl)ethenyl]-5-(4-methylphenyl)-1,3-dioxane;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]pyrimidine;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]-1,3-dioxane
SMILESCC.CC.CC1CCC(/C=C/c2ccc(C3OCC(C)CO3)cc2)CC1.Cc1ccc(C2COC(/C=C/C3CCC(C)CC3)OC2)cc1.Cc1cnc(C2CCC(/C=C/C3CCC(C)CC3)CC2)nc1
InChIInChI=1S/C20H30N2.2C20H28O2.2C2H6/c1-15-3-5-17(6-4-15)7-8-18-9-11-19(12-10-18)20-21-13-16(2)14-22-20;1-15-3-7-17(8-4-15)9-12-20-21-13-19(14-22-20)18-10-5-16(2)6-11-18;1-15-3-5-17(6-4-15)7-8-18-9-11-19(12-10-18)20-21-13-16(2)14-22-20;2*1-2/h7-8,13-15,17-19H,3-6,9-12H2,1-2H3;5-6,9-12,15,17,19-20H,3-4,7-8,13-14H2,1-2H3;7-12,15-17,20H,3-6,13-14H2,1-2H3;2*1-2H3/b8-7+;12-9+;8-7+;;
InChIKeyNXRKRDVYVKJRNF-JSMFIAKBSA-N
MW959.50 g/mol
LogP17.54
Rot. Bonds9

About ethane;2-[(E)-2-(4-methylcyclohexyl)ethenyl]-5-(4-methylphenyl)-1,3-dioxane;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]pyrimidine;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]-1,3-dioxane

ethane;2-[(E)-2-(4-methylcyclohexyl)ethenyl]-5-(4-methylphenyl)-1,3-dioxane;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]pyrimidine;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]-1,3-dioxane (PubChem CID 54135911) has the molecular formula C64H98N2O4 and a molecular weight of 959.50 g/mol. Its IUPAC name is ethane;2-[(E)-2-(4-methylcyclohexyl)ethenyl]-5-(4-methylphenyl)-1,3-dioxane;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]pyrimidine;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]-1,3-dioxane.

Molecular Properties

Compound Nameethane;2-[(E)-2-(4-methylcyclohexyl)ethenyl]-5-(4-methylphenyl)-1,3-dioxane;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]pyrimidine;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]-1,3-dioxane
PubChem CID54135911
Molecular FormulaC64H98N2O4
Molecular Weight959.50 g/mol
Exact Mass958.75
IUPAC Nameethane;2-[(E)-2-(4-methylcyclohexyl)ethenyl]-5-(4-methylphenyl)-1,3-dioxane;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]pyrimidine;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]-1,3-dioxane
SMILESCC.CC.CC1CCC(/C=C/c2ccc(C3OCC(C)CO3)cc2)CC1.Cc1ccc(C2COC(/C=C/C3CCC(C)CC3)OC2)cc1.Cc1cnc(C2CCC(/C=C/C3CCC(C)CC3)CC2)nc1
InChIInChI=1S/C20H30N2.2C20H28O2.2C2H6/c1-15-3-5-17(6-4-15)7-8-18-9-11-19(12-10-18)20-21-13-16(2)14-22-20;1-15-3-7-17(8-4-15)9-12-20-21-13-19(14-22-20)18-10-5-16(2)6-11-18;1-15-3-5-17(6-4-15)7-8-18-9-11-19(12-10-18)20-21-13-16(2)14-22-20;2*1-2/h7-8,13-15,17-19H,3-6,9-12H2,1-2H3;5-6,9-12,15,17,19-20H,3-4,7-8,13-14H2,1-2H3;7-12,15-17,20H,3-6,13-14H2,1-2H3;2*1-2H3/b8-7+;12-9+;8-7+;;
InChIKeyNXRKRDVYVKJRNF-JSMFIAKBSA-N
XLogP17.54
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.50
LogP ≤ 517.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;2-[(E)-2-(4-methylcyclohexyl)ethenyl]-5-(4-methylphenyl)-1,3-dioxane;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]pyrimidine;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]-1,3-dioxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[(E)-2-(4-methylcyclohexyl)ethenyl]-5-(4-methylphenyl)-1,3-dioxane;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]pyrimidine;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]-1,3-dioxane?
The IUPAC name of ethane;2-[(E)-2-(4-methylcyclohexyl)ethenyl]-5-(4-methylphenyl)-1,3-dioxane;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]pyrimidine;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]-1,3-dioxane (CID 54135911) is ethane;2-[(E)-2-(4-methylcyclohexyl)ethenyl]-5-(4-methylphenyl)-1,3-dioxane;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]pyrimidine;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]-1,3-dioxane.
What is the SMILES notation for ethane;2-[(E)-2-(4-methylcyclohexyl)ethenyl]-5-(4-methylphenyl)-1,3-dioxane;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]pyrimidine;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]-1,3-dioxane?
The canonical SMILES for ethane;2-[(E)-2-(4-methylcyclohexyl)ethenyl]-5-(4-methylphenyl)-1,3-dioxane;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]pyrimidine;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]-1,3-dioxane is CC.CC.CC1CCC(/C=C/c2ccc(C3OCC(C)CO3)cc2)CC1.Cc1ccc(C2COC(/C=C/C3CCC(C)CC3)OC2)cc1.Cc1cnc(C2CCC(/C=C/C3CCC(C)CC3)CC2)nc1.
What is the InChIKey of ethane;2-[(E)-2-(4-methylcyclohexyl)ethenyl]-5-(4-methylphenyl)-1,3-dioxane;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]pyrimidine;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]-1,3-dioxane?
The InChIKey is NXRKRDVYVKJRNF-JSMFIAKBSA-N. The full InChI is InChI=1S/C20H30N2.2C20H28O2.2C2H6/c1-15-3-5-17(6-4-15)7-8-18-9-11-19(12-10-18)20-21-13-16(2)14-22-20;1-15-3-7-17(8-4-15)9-12-20-21-13-19(14-22-20)18-10-5-16(2)6-11-18;1-15-3-5-17(6-4-15)7-8-18-9-11-19(12-10-18)20-21-13-16(2)14-22-20;2*1-2/h7-8,13-15,17-19H,3-6,9-12H2,1-2H3;5-6,9-12,15,17,19-20H,3-4,7-8,13-14H2,1-2H3;7-12,15-17,20H,3-6,13-14H2,1-2H3;2*1-2H3/b8-7+;12-9+;8-7+;;.
What are the key properties of ethane;2-[(E)-2-(4-methylcyclohexyl)ethenyl]-5-(4-methylphenyl)-1,3-dioxane;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]pyrimidine;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]-1,3-dioxane?
ethane;2-[(E)-2-(4-methylcyclohexyl)ethenyl]-5-(4-methylphenyl)-1,3-dioxane;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]pyrimidine;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]-1,3-dioxane has a molecular weight of 959.50 g/mol, XLogP of 17.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(E)-2-(4-methylcyclohexyl)ethenyl]-5-(4-methylphenyl)-1,3-dioxane;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]pyrimidine;5-methyl-2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]phenyl]-1,3-dioxane is sourced from PubChem (CID 54135911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).