1-ethyl-4-methyl-2,5-dioxabicyclo[2.2.2]octane

C9H16O2 — CID 102179399

IUPAC1-ethyl-4-methyl-2,5-dioxabicyclo[2.2.2]octane
SMILESCCC12CCC(C)(CO1)OC2
InChIInChI=1S/C9H16O2/c1-3-9-5-4-8(2,6-11-9)10-7-9/h3-7H2,1-2H3
InChIKeyHOLSBQBMQNYMII-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.73
Rot. Bonds1

About 1-ethyl-4-methyl-2,5-dioxabicyclo[2.2.2]octane

1-ethyl-4-methyl-2,5-dioxabicyclo[2.2.2]octane (PubChem CID 102179399) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 1-ethyl-4-methyl-2,5-dioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-ethyl-4-methyl-2,5-dioxabicyclo[2.2.2]octane
PubChem CID102179399
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name1-ethyl-4-methyl-2,5-dioxabicyclo[2.2.2]octane
SMILESCCC12CCC(C)(CO1)OC2
InChIInChI=1S/C9H16O2/c1-3-9-5-4-8(2,6-11-9)10-7-9/h3-7H2,1-2H3
InChIKeyHOLSBQBMQNYMII-UHFFFAOYSA-N
XLogP1.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methyl-2,5-dioxabicyclo[2.2.2]octane?
The IUPAC name of 1-ethyl-4-methyl-2,5-dioxabicyclo[2.2.2]octane (CID 102179399) is 1-ethyl-4-methyl-2,5-dioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-ethyl-4-methyl-2,5-dioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-ethyl-4-methyl-2,5-dioxabicyclo[2.2.2]octane is CCC12CCC(C)(CO1)OC2.
What is the InChIKey of 1-ethyl-4-methyl-2,5-dioxabicyclo[2.2.2]octane?
The InChIKey is HOLSBQBMQNYMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-9-5-4-8(2,6-11-9)10-7-9/h3-7H2,1-2H3.
What are the key properties of 1-ethyl-4-methyl-2,5-dioxabicyclo[2.2.2]octane?
1-ethyl-4-methyl-2,5-dioxabicyclo[2.2.2]octane has a molecular weight of 156.22 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methyl-2,5-dioxabicyclo[2.2.2]octane is sourced from PubChem (CID 102179399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).