1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);2,5-dimethyl-1,4-dioxane;bis(2,5-dimethyloxane);molecular hydrogen

C64H124O8 — CID 161124152

IUPAC1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);2,5-dimethyl-1,4-dioxane;bis(2,5-dimethyloxane);molecular hydrogen
SMILESCC1=CCC(C)CC1.CC1=CCC(C)CC1.CC1C=CC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1CCC(C)OC1.CC1COC(C)CO1.CC1COC(C)OC1.CC1COC(C)OC1.[H][H]
InChIInChI=1S/C8H16.3C8H14.2C7H14O.3C6H12O2.H2/c4*1-7-3-5-8(2)6-4-7;2*1-6-3-4-7(2)8-5-6;1-5-3-8-6(2)4-7-5;2*1-5-3-7-6(2)8-4-5;/h7-8H,3-6H2,1-2H3;2*3,8H,4-6H2,1-2H3;3,5,7-8H,4,6H2,1-2H3;2*6-7H,3-5H2,1-2H3;3*5-6H,3-4H2,1-2H3;1H
InChIKeyULIKLBLXAAECID-UHFFFAOYSA-N
MW1021.69 g/mol
LogP17.68
Rot. Bonds

About 1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);2,5-dimethyl-1,4-dioxane;bis(2,5-dimethyloxane);molecular hydrogen

1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);2,5-dimethyl-1,4-dioxane;bis(2,5-dimethyloxane);molecular hydrogen (PubChem CID 161124152) has the molecular formula C64H124O8 and a molecular weight of 1021.69 g/mol. Its IUPAC name is 1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);2,5-dimethyl-1,4-dioxane;bis(2,5-dimethyloxane);molecular hydrogen.

Molecular Properties

Compound Name1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);2,5-dimethyl-1,4-dioxane;bis(2,5-dimethyloxane);molecular hydrogen
PubChem CID161124152
Molecular FormulaC64H124O8
Molecular Weight1021.69 g/mol
Exact Mass1020.93
IUPAC Name1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);2,5-dimethyl-1,4-dioxane;bis(2,5-dimethyloxane);molecular hydrogen
SMILESCC1=CCC(C)CC1.CC1=CCC(C)CC1.CC1C=CC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1CCC(C)OC1.CC1COC(C)CO1.CC1COC(C)OC1.CC1COC(C)OC1.[H][H]
InChIInChI=1S/C8H16.3C8H14.2C7H14O.3C6H12O2.H2/c4*1-7-3-5-8(2)6-4-7;2*1-6-3-4-7(2)8-5-6;1-5-3-8-6(2)4-7-5;2*1-5-3-7-6(2)8-4-5;/h7-8H,3-6H2,1-2H3;2*3,8H,4-6H2,1-2H3;3,5,7-8H,4,6H2,1-2H3;2*6-7H,3-5H2,1-2H3;3*5-6H,3-4H2,1-2H3;1H
InChIKeyULIKLBLXAAECID-UHFFFAOYSA-N
XLogP17.68
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.69
LogP ≤ 517.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);2,5-dimethyl-1,4-dioxane;bis(2,5-dimethyloxane);molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);2,5-dimethyl-1,4-dioxane;bis(2,5-dimethyloxane);molecular hydrogen?
The IUPAC name of 1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);2,5-dimethyl-1,4-dioxane;bis(2,5-dimethyloxane);molecular hydrogen (CID 161124152) is 1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);2,5-dimethyl-1,4-dioxane;bis(2,5-dimethyloxane);molecular hydrogen.
What is the SMILES notation for 1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);2,5-dimethyl-1,4-dioxane;bis(2,5-dimethyloxane);molecular hydrogen?
The canonical SMILES for 1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);2,5-dimethyl-1,4-dioxane;bis(2,5-dimethyloxane);molecular hydrogen is CC1=CCC(C)CC1.CC1=CCC(C)CC1.CC1C=CC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1CCC(C)OC1.CC1COC(C)CO1.CC1COC(C)OC1.CC1COC(C)OC1.[H][H].
What is the InChIKey of 1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);2,5-dimethyl-1,4-dioxane;bis(2,5-dimethyloxane);molecular hydrogen?
The InChIKey is ULIKLBLXAAECID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16.3C8H14.2C7H14O.3C6H12O2.H2/c4*1-7-3-5-8(2)6-4-7;2*1-6-3-4-7(2)8-5-6;1-5-3-8-6(2)4-7-5;2*1-5-3-7-6(2)8-4-5;/h7-8H,3-6H2,1-2H3;2*3,8H,4-6H2,1-2H3;3,5,7-8H,4,6H2,1-2H3;2*6-7H,3-5H2,1-2H3;3*5-6H,3-4H2,1-2H3;1H.
What are the key properties of 1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);2,5-dimethyl-1,4-dioxane;bis(2,5-dimethyloxane);molecular hydrogen?
1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);2,5-dimethyl-1,4-dioxane;bis(2,5-dimethyloxane);molecular hydrogen has a molecular weight of 1021.69 g/mol, XLogP of 17.68, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);3,6-dimethylcyclohexene;bis(2,5-dimethyl-1,3-dioxane);2,5-dimethyl-1,4-dioxane;bis(2,5-dimethyloxane);molecular hydrogen is sourced from PubChem (CID 161124152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).