1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;bis(1-methyl-4-[(4-methylphenyl)methyl]benzene);octane

C51H78 — CID 158299158

IUPAC1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;bis(1-methyl-4-[(4-methylphenyl)methyl]benzene);octane
SMILESC.CCC1(C)CC(C)CC(C)(C)C1.CCCCCCCC.Cc1ccc(Cc2ccc(C)cc2)cc1.Cc1ccc(Cc2ccc(C)cc2)cc1
InChIInChI=1S/2C15H16.C12H24.C8H18.CH4/c2*1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-6-12(5)8-10(2)7-11(3,4)9-12;1-3-5-7-8-6-4-2;/h2*3-10H,11H2,1-2H3;10H,6-9H2,1-5H3;3-8H2,1-2H3;1H4
InChIKeyGMHDJPXHTJTYGM-UHFFFAOYSA-N
MW691.19 g/mol
LogP16.04
Rot. Bonds10

About 1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;bis(1-methyl-4-[(4-methylphenyl)methyl]benzene);octane

1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;bis(1-methyl-4-[(4-methylphenyl)methyl]benzene);octane (PubChem CID 158299158) has the molecular formula C51H78 and a molecular weight of 691.19 g/mol. Its IUPAC name is 1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;bis(1-methyl-4-[(4-methylphenyl)methyl]benzene);octane.

Molecular Properties

Compound Name1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;bis(1-methyl-4-[(4-methylphenyl)methyl]benzene);octane
PubChem CID158299158
Molecular FormulaC51H78
Molecular Weight691.19 g/mol
Exact Mass690.61
IUPAC Name1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;bis(1-methyl-4-[(4-methylphenyl)methyl]benzene);octane
SMILESC.CCC1(C)CC(C)CC(C)(C)C1.CCCCCCCC.Cc1ccc(Cc2ccc(C)cc2)cc1.Cc1ccc(Cc2ccc(C)cc2)cc1
InChIInChI=1S/2C15H16.C12H24.C8H18.CH4/c2*1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-6-12(5)8-10(2)7-11(3,4)9-12;1-3-5-7-8-6-4-2;/h2*3-10H,11H2,1-2H3;10H,6-9H2,1-5H3;3-8H2,1-2H3;1H4
InChIKeyGMHDJPXHTJTYGM-UHFFFAOYSA-N
XLogP16.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.19
LogP ≤ 516.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;bis(1-methyl-4-[(4-methylphenyl)methyl]benzene);octane?
The IUPAC name of 1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;bis(1-methyl-4-[(4-methylphenyl)methyl]benzene);octane (CID 158299158) is 1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;bis(1-methyl-4-[(4-methylphenyl)methyl]benzene);octane.
What is the SMILES notation for 1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;bis(1-methyl-4-[(4-methylphenyl)methyl]benzene);octane?
The canonical SMILES for 1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;bis(1-methyl-4-[(4-methylphenyl)methyl]benzene);octane is C.CCC1(C)CC(C)CC(C)(C)C1.CCCCCCCC.Cc1ccc(Cc2ccc(C)cc2)cc1.Cc1ccc(Cc2ccc(C)cc2)cc1.
What is the InChIKey of 1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;bis(1-methyl-4-[(4-methylphenyl)methyl]benzene);octane?
The InChIKey is GMHDJPXHTJTYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H16.C12H24.C8H18.CH4/c2*1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-6-12(5)8-10(2)7-11(3,4)9-12;1-3-5-7-8-6-4-2;/h2*3-10H,11H2,1-2H3;10H,6-9H2,1-5H3;3-8H2,1-2H3;1H4.
What are the key properties of 1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;bis(1-methyl-4-[(4-methylphenyl)methyl]benzene);octane?
1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;bis(1-methyl-4-[(4-methylphenyl)methyl]benzene);octane has a molecular weight of 691.19 g/mol, XLogP of 16.04, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1,3,3,5-tetramethylcyclohexane;methane;bis(1-methyl-4-[(4-methylphenyl)methyl]benzene);octane is sourced from PubChem (CID 158299158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).