1,4-dimethyl-2,6-dioxabicyclo[2.2.2]octane

C16H28O4 — CID 157195679

IUPAC1,4-dimethyl-2,6-dioxabicyclo[2.2.2]octane
SMILESCC12CCC(C)(OC1)OC2.CC12CCC(C)(OC1)OC2
InChIInChI=1S/2C8H14O2/c2*1-7-3-4-8(2,9-5-7)10-6-7/h2*3-6H2,1-2H3
InChIKeyAQFKWFDZJUJUMK-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.10
Rot. Bonds

About 1,4-dimethyl-2,6-dioxabicyclo[2.2.2]octane

1,4-dimethyl-2,6-dioxabicyclo[2.2.2]octane (PubChem CID 157195679) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 1,4-dimethyl-2,6-dioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1,4-dimethyl-2,6-dioxabicyclo[2.2.2]octane
PubChem CID157195679
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name1,4-dimethyl-2,6-dioxabicyclo[2.2.2]octane
SMILESCC12CCC(C)(OC1)OC2.CC12CCC(C)(OC1)OC2
InChIInChI=1S/2C8H14O2/c2*1-7-3-4-8(2,9-5-7)10-6-7/h2*3-6H2,1-2H3
InChIKeyAQFKWFDZJUJUMK-UHFFFAOYSA-N
XLogP3.10
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2,6-dioxabicyclo[2.2.2]octane?
The IUPAC name of 1,4-dimethyl-2,6-dioxabicyclo[2.2.2]octane (CID 157195679) is 1,4-dimethyl-2,6-dioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1,4-dimethyl-2,6-dioxabicyclo[2.2.2]octane?
The canonical SMILES for 1,4-dimethyl-2,6-dioxabicyclo[2.2.2]octane is CC12CCC(C)(OC1)OC2.CC12CCC(C)(OC1)OC2.
What is the InChIKey of 1,4-dimethyl-2,6-dioxabicyclo[2.2.2]octane?
The InChIKey is AQFKWFDZJUJUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H14O2/c2*1-7-3-4-8(2,9-5-7)10-6-7/h2*3-6H2,1-2H3.
What are the key properties of 1,4-dimethyl-2,6-dioxabicyclo[2.2.2]octane?
1,4-dimethyl-2,6-dioxabicyclo[2.2.2]octane has a molecular weight of 284.40 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2,6-dioxabicyclo[2.2.2]octane is sourced from PubChem (CID 157195679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).