bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);tetrakis(2-fluoro-1,4-dimethylbenzene);bis(1,4-xylene)

C106H168F4O6 — CID 159868427

IUPACbis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);tetrakis(2-fluoro-1,4-dimethylbenzene);bis(1,4-xylene)
SMILESCC1=CCC(C)CC1.CC1=CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1CCC(C)OC1.CC1COC(C)OC1.CC1COC(C)OC1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)cc1.Cc1ccc(C)cc1
InChIInChI=1S/4C8H9F.2C8H16.2C8H14.2C8H10.2C7H14O.2C6H12O2/c4*1-6-3-4-7(2)8(9)5-6;6*1-7-3-5-8(2)6-4-7;2*1-6-3-4-7(2)8-5-6;2*1-5-3-7-6(2)8-4-5/h4*3-5H,1-2H3;2*7-8H,3-6H2,1-2H3;2*3,8H,4-6H2,1-2H3;2*3-6H,1-2H3;2*6-7H,3-5H2,1-2H3;2*5-6H,3-4H2,1-2H3
InChIKeyNSAIXGCPNUIYEJ-UHFFFAOYSA-N
MW1614.50 g/mol
LogP31.22
Rot. Bonds

About bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);tetrakis(2-fluoro-1,4-dimethylbenzene);bis(1,4-xylene)

bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);tetrakis(2-fluoro-1,4-dimethylbenzene);bis(1,4-xylene) (PubChem CID 159868427) has the molecular formula C106H168F4O6 and a molecular weight of 1614.50 g/mol. Its IUPAC name is bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);tetrakis(2-fluoro-1,4-dimethylbenzene);bis(1,4-xylene).

Molecular Properties

Compound Namebis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);tetrakis(2-fluoro-1,4-dimethylbenzene);bis(1,4-xylene)
PubChem CID159868427
Molecular FormulaC106H168F4O6
Molecular Weight1614.50 g/mol
Exact Mass1613.28
IUPAC Namebis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);tetrakis(2-fluoro-1,4-dimethylbenzene);bis(1,4-xylene)
SMILESCC1=CCC(C)CC1.CC1=CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1CCC(C)OC1.CC1COC(C)OC1.CC1COC(C)OC1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)cc1.Cc1ccc(C)cc1
InChIInChI=1S/4C8H9F.2C8H16.2C8H14.2C8H10.2C7H14O.2C6H12O2/c4*1-6-3-4-7(2)8(9)5-6;6*1-7-3-5-8(2)6-4-7;2*1-6-3-4-7(2)8-5-6;2*1-5-3-7-6(2)8-4-5/h4*3-5H,1-2H3;2*7-8H,3-6H2,1-2H3;2*3,8H,4-6H2,1-2H3;2*3-6H,1-2H3;2*6-7H,3-5H2,1-2H3;2*5-6H,3-4H2,1-2H3
InChIKeyNSAIXGCPNUIYEJ-UHFFFAOYSA-N
XLogP31.22
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001614.50
LogP ≤ 531.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);tetrakis(2-fluoro-1,4-dimethylbenzene);bis(1,4-xylene) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);tetrakis(2-fluoro-1,4-dimethylbenzene);bis(1,4-xylene)?
The IUPAC name of bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);tetrakis(2-fluoro-1,4-dimethylbenzene);bis(1,4-xylene) (CID 159868427) is bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);tetrakis(2-fluoro-1,4-dimethylbenzene);bis(1,4-xylene).
What is the SMILES notation for bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);tetrakis(2-fluoro-1,4-dimethylbenzene);bis(1,4-xylene)?
The canonical SMILES for bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);tetrakis(2-fluoro-1,4-dimethylbenzene);bis(1,4-xylene) is CC1=CCC(C)CC1.CC1=CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1CCC(C)OC1.CC1COC(C)OC1.CC1COC(C)OC1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.
What is the InChIKey of bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);tetrakis(2-fluoro-1,4-dimethylbenzene);bis(1,4-xylene)?
The InChIKey is NSAIXGCPNUIYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C8H9F.2C8H16.2C8H14.2C8H10.2C7H14O.2C6H12O2/c4*1-6-3-4-7(2)8(9)5-6;6*1-7-3-5-8(2)6-4-7;2*1-6-3-4-7(2)8-5-6;2*1-5-3-7-6(2)8-4-5/h4*3-5H,1-2H3;2*7-8H,3-6H2,1-2H3;2*3,8H,4-6H2,1-2H3;2*3-6H,1-2H3;2*6-7H,3-5H2,1-2H3;2*5-6H,3-4H2,1-2H3.
What are the key properties of bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);tetrakis(2-fluoro-1,4-dimethylbenzene);bis(1,4-xylene)?
bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);tetrakis(2-fluoro-1,4-dimethylbenzene);bis(1,4-xylene) has a molecular weight of 1614.50 g/mol, XLogP of 31.22, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);tetrakis(2-fluoro-1,4-dimethylbenzene);bis(1,4-xylene) is sourced from PubChem (CID 159868427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).