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

C60H121FO6 — CID 161144190

IUPACbis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylcyclohexane;molecular hydrogen;dihydrate
SMILESCC1=CCC(C)CC1.CC1=CCC(C)CC1.CC1CCC(C)C(F)C1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1CCC(C)OC1.CC1COC(C)OC1.O.O.[H][H]
InChIInChI=1S/C8H15F.2C8H16.2C8H14.2C7H14O.C6H12O2.2H2O.H2/c1-6-3-4-7(2)8(9)5-6;4*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;;;/h6-8H,3-5H2,1-2H3;2*7-8H,3-6H2,1-2H3;2*3,8H,4-6H2,1-2H3;2*6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3;2*1H2;1H
InChIKeyXNOJUSAKVXJBPF-UHFFFAOYSA-N
MW957.62 g/mol
LogP17.21
Rot. Bonds

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

bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylcyclohexane;molecular hydrogen;dihydrate (PubChem CID 161144190) has the molecular formula C60H121FO6 and a molecular weight of 957.62 g/mol. Its IUPAC name is bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylcyclohexane;molecular hydrogen;dihydrate.

Molecular Properties

Compound Namebis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylcyclohexane;molecular hydrogen;dihydrate
PubChem CID161144190
Molecular FormulaC60H121FO6
Molecular Weight957.62 g/mol
Exact Mass956.91
IUPAC Namebis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylcyclohexane;molecular hydrogen;dihydrate
SMILESCC1=CCC(C)CC1.CC1=CCC(C)CC1.CC1CCC(C)C(F)C1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1CCC(C)OC1.CC1COC(C)OC1.O.O.[H][H]
InChIInChI=1S/C8H15F.2C8H16.2C8H14.2C7H14O.C6H12O2.2H2O.H2/c1-6-3-4-7(2)8(9)5-6;4*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;;;/h6-8H,3-5H2,1-2H3;2*7-8H,3-6H2,1-2H3;2*3,8H,4-6H2,1-2H3;2*6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3;2*1H2;1H
InChIKeyXNOJUSAKVXJBPF-UHFFFAOYSA-N
XLogP17.21
TPSA99.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.62
LogP ≤ 517.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylcyclohexane;molecular hydrogen;dihydrate?
The IUPAC name of bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylcyclohexane;molecular hydrogen;dihydrate (CID 161144190) is bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylcyclohexane;molecular hydrogen;dihydrate.
What is the SMILES notation for bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylcyclohexane;molecular hydrogen;dihydrate?
The canonical SMILES for bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylcyclohexane;molecular hydrogen;dihydrate is CC1=CCC(C)CC1.CC1=CCC(C)CC1.CC1CCC(C)C(F)C1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1CCC(C)OC1.CC1COC(C)OC1.O.O.[H][H].
What is the InChIKey of bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylcyclohexane;molecular hydrogen;dihydrate?
The InChIKey is XNOJUSAKVXJBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F.2C8H16.2C8H14.2C7H14O.C6H12O2.2H2O.H2/c1-6-3-4-7(2)8(9)5-6;4*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;;;/h6-8H,3-5H2,1-2H3;2*7-8H,3-6H2,1-2H3;2*3,8H,4-6H2,1-2H3;2*6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3;2*1H2;1H.
What are the key properties of bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylcyclohexane;molecular hydrogen;dihydrate?
bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylcyclohexane;molecular hydrogen;dihydrate has a molecular weight of 957.62 g/mol, XLogP of 17.21, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylcyclohexane;molecular hydrogen;dihydrate is sourced from PubChem (CID 161144190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).