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

C29H56O3 — CID 158486808

IUPAC1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane
SMILESCC1=CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1COC(C)OC1
InChIInChI=1S/C8H16.C8H14.C7H14O.C6H12O2/c2*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/h7-8H,3-6H2,1-2H3;3,8H,4-6H2,1-2H3;6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3
InChIKeyHIEUCIALFXORNA-UHFFFAOYSA-N
MW452.76 g/mol
LogP8.42
Rot. Bonds

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

1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane (PubChem CID 158486808) has the molecular formula C29H56O3 and a molecular weight of 452.76 g/mol. Its IUPAC name is 1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane.

Molecular Properties

Compound Name1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane
PubChem CID158486808
Molecular FormulaC29H56O3
Molecular Weight452.76 g/mol
Exact Mass452.42
IUPAC Name1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane
SMILESCC1=CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1COC(C)OC1
InChIInChI=1S/C8H16.C8H14.C7H14O.C6H12O2/c2*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/h7-8H,3-6H2,1-2H3;3,8H,4-6H2,1-2H3;6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3
InChIKeyHIEUCIALFXORNA-UHFFFAOYSA-N
XLogP8.42
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.76
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane?
The IUPAC name of 1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane (CID 158486808) is 1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane.
What is the SMILES notation for 1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane?
The canonical SMILES for 1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane is CC1=CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1COC(C)OC1.
What is the InChIKey of 1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane?
The InChIKey is HIEUCIALFXORNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16.C8H14.C7H14O.C6H12O2/c2*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/h7-8H,3-6H2,1-2H3;3,8H,4-6H2,1-2H3;6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3.
What are the key properties of 1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane?
1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane has a molecular weight of 452.76 g/mol, XLogP of 8.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane is sourced from PubChem (CID 158486808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).