tris(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;methane

C39H82O3 — CID 158777415

IUPACtris(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;methane
SMILESC.C.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1COC(C)OC1
InChIInChI=1S/3C8H16.C7H14O.C6H12O2.2CH4/c3*1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)8-5-6;1-5-3-7-6(2)8-4-5;;/h3*7-8H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3;2*1H4
InChIKeyIQQICUZVEUZART-UHFFFAOYSA-N
MW599.08 g/mol
LogP12.61
Rot. Bonds

About tris(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;methane

tris(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;methane (PubChem CID 158777415) has the molecular formula C39H82O3 and a molecular weight of 599.08 g/mol. Its IUPAC name is tris(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;methane.

Molecular Properties

Compound Nametris(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;methane
PubChem CID158777415
Molecular FormulaC39H82O3
Molecular Weight599.08 g/mol
Exact Mass598.63
IUPAC Nametris(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;methane
SMILESC.C.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1COC(C)OC1
InChIInChI=1S/3C8H16.C7H14O.C6H12O2.2CH4/c3*1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)8-5-6;1-5-3-7-6(2)8-4-5;;/h3*7-8H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3;2*1H4
InChIKeyIQQICUZVEUZART-UHFFFAOYSA-N
XLogP12.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.08
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tris(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;methane with MolForge

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Related Compounds

tris(1,4-dimethylcyclohexane);bis(2,5-dimethyl-1,3-dioxane);bis(2,5-dimethyloxane);methane
CID 162214412
2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;methane
CID 158485618
1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;ethane
CID 144529308
1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyrazine
CID 161141310
1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyrimidine
CID 158418990
1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane
CID 158486808
2,3-difluoro-1,4-dimethylbenzene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2-fluoro-1,4-dimethylbenzene
CID 158825397
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
2,5-dimethyl-1,3-dioxane;1,2,4-trimethylcyclohexane
CID 144941728
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
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
1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;methane;1,4-xylene
CID 158083816

Frequently Asked Questions

What is the IUPAC name of tris(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;methane?
The IUPAC name of tris(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;methane (CID 158777415) is tris(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;methane.
What is the SMILES notation for tris(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;methane?
The canonical SMILES for tris(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;methane is C.C.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1COC(C)OC1.
What is the InChIKey of tris(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;methane?
The InChIKey is IQQICUZVEUZART-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H16.C7H14O.C6H12O2.2CH4/c3*1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)8-5-6;1-5-3-7-6(2)8-4-5;;/h3*7-8H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3;2*1H4.
What are the key properties of tris(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;methane?
tris(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;methane has a molecular weight of 599.08 g/mol, XLogP of 12.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;methane is sourced from PubChem (CID 158777415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).