heptakis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;1-fluoro-2,3,5-trimethylbenzene;methane;molecular hydrogen;1,4-xylene

C123H236F2O4 — CID 159385112

About heptakis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;1-fluoro-2,3,5-trimethylbenzene;methane;molecular hydrogen;1,4-xylene

heptakis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;1-fluoro-2,3,5-trimethylbenzene;methane;molecular hydrogen;1,4-xylene (PubChem CID 159385112) has the molecular formula C123H236F2O4 and a molecular weight of 1817.23 g/mol. Its IUPAC name is heptakis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;1-fluoro-2,3,5-trimethylbenzene;methane;molecular hydrogen;1,4-xylene.

Molecular Properties

• Compound Name: heptakis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;1-fluoro-2,3,5-trimethylbenzene;methane;molecular hydrogen;1,4-xylene
• PubChem CID: 159385112
• Molecular Formula: C123H236F2O4
• Molecular Weight: 1817.23 g/mol
• Exact Mass: 1815.82
• IUPAC Name: heptakis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;1-fluoro-2,3,5-trimethylbenzene;methane;molecular hydrogen;1,4-xylene
• SMILES: C.C.C.C.C.C.CC1=CCC(C)CC1.CC1=CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1CCC(C)OC1.CC1COC(C)OC1.Cc1cc(C)c(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)cc1.[H][H]
• InChI: InChI=1S/C9H11F.C8H9F.7C8H16.2C8H14.C8H10.2C7H14O.C6H12O2.6CH4.H2/c1-6-4-7(2)8(3)9(10)5-6;1-6-3-4-7(2)8(9)5-6;10*1-7-3-5-8(2)6-4-7;2*1-6-3-4-7(2)8-5-6;1-5-3-7-6(2)8-4-5;;;;;;;/h4-5H,1-3H3;3-5H,1-2H3;7*7-8H,3-6H2,1-2H3;2*3,8H,4-6H2,1-2H3;3-6H,1-2H3;2*6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3;6*1H4;1H
• InChIKey: LLJXAGPRPLDSQB-UHFFFAOYSA-N
• XLogP: 41.55
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1817.23
LogP ≤ 5	41.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of heptakis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;1-fluoro-2,3,5-trimethylbenzene;methane;molecular hydrogen;1,4-xylene?

The IUPAC name of heptakis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;1-fluoro-2,3,5-trimethylbenzene;methane;molecular hydrogen;1,4-xylene (CID 159385112) is heptakis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;1-fluoro-2,3,5-trimethylbenzene;methane;molecular hydrogen;1,4-xylene.

What is the SMILES notation for heptakis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;1-fluoro-2,3,5-trimethylbenzene;methane;molecular hydrogen;1,4-xylene?

The canonical SMILES for heptakis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;1-fluoro-2,3,5-trimethylbenzene;methane;molecular hydrogen;1,4-xylene is C.C.C.C.C.C.CC1=CCC(C)CC1.CC1=CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1CCC(C)OC1.CC1COC(C)OC1.Cc1cc(C)c(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)cc1.[H][H].

What is the InChIKey of heptakis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;1-fluoro-2,3,5-trimethylbenzene;methane;molecular hydrogen;1,4-xylene?

The InChIKey is LLJXAGPRPLDSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F.C8H9F.7C8H16.2C8H14.C8H10.2C7H14O.C6H12O2.6CH4.H2/c1-6-4-7(2)8(3)9(10)5-6;1-6-3-4-7(2)8(9)5-6;10*1-7-3-5-8(2)6-4-7;2*1-6-3-4-7(2)8-5-6;1-5-3-7-6(2)8-4-5;;;;;;;/h4-5H,1-3H3;3-5H,1-2H3;7*7-8H,3-6H2,1-2H3;2*3,8H,4-6H2,1-2H3;3-6H,1-2H3;2*6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3;6*1H4;1H.

What are the key properties of heptakis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;1-fluoro-2,3,5-trimethylbenzene;methane;molecular hydrogen;1,4-xylene?

heptakis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;1-fluoro-2,3,5-trimethylbenzene;methane;molecular hydrogen;1,4-xylene has a molecular weight of 1817.23 g/mol, XLogP of 41.55, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for heptakis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;1-fluoro-2,3,5-trimethylbenzene;methane;molecular hydrogen;1,4-xylene is sourced from PubChem (CID 159385112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).