1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyrazine

C27H50N2O3 — CID 161141310

IUPAC1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyrazine
SMILESCC1CCC(C)CC1.CC1CCC(C)OC1.CC1COC(C)OC1.Cc1cnc(C)cn1
InChIInChI=1S/C8H16.C7H14O.C6H8N2.C6H12O2/c1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)8-5-6;1-5-3-8-6(2)4-7-5;1-5-3-7-6(2)8-4-5/h7-8H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3;3-4H,1-2H3;5-6H,3-4H2,1-2H3
InChIKeyUNMDQWAXNIMDER-UHFFFAOYSA-N
MW450.71 g/mol
LogP6.76
Rot. Bonds

About 1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyrazine

1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyrazine (PubChem CID 161141310) has the molecular formula C27H50N2O3 and a molecular weight of 450.71 g/mol. Its IUPAC name is 1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyrazine.

Molecular Properties

Compound Name1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyrazine
PubChem CID161141310
Molecular FormulaC27H50N2O3
Molecular Weight450.71 g/mol
Exact Mass450.38
IUPAC Name1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyrazine
SMILESCC1CCC(C)CC1.CC1CCC(C)OC1.CC1COC(C)OC1.Cc1cnc(C)cn1
InChIInChI=1S/C8H16.C7H14O.C6H8N2.C6H12O2/c1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)8-5-6;1-5-3-8-6(2)4-7-5;1-5-3-7-6(2)8-4-5/h7-8H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3;3-4H,1-2H3;5-6H,3-4H2,1-2H3
InChIKeyUNMDQWAXNIMDER-UHFFFAOYSA-N
XLogP6.76
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.71
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyrazine?
The IUPAC name of 1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyrazine (CID 161141310) is 1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyrazine.
What is the SMILES notation for 1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyrazine?
The canonical SMILES for 1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyrazine is CC1CCC(C)CC1.CC1CCC(C)OC1.CC1COC(C)OC1.Cc1cnc(C)cn1.
What is the InChIKey of 1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyrazine?
The InChIKey is UNMDQWAXNIMDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16.C7H14O.C6H8N2.C6H12O2/c1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)8-5-6;1-5-3-8-6(2)4-7-5;1-5-3-7-6(2)8-4-5/h7-8H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3;3-4H,1-2H3;5-6H,3-4H2,1-2H3.
What are the key properties of 1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyrazine?
1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyrazine has a molecular weight of 450.71 g/mol, XLogP of 6.76, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyrazine is sourced from PubChem (CID 161141310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).