1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one

C11H16O4 — CID 68733134

IUPAC1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCOCC12C=CC(COC)(CC(=O)C1)O2
InChIInChI=1S/C11H16O4/c1-13-7-10-3-4-11(15-10,8-14-2)6-9(12)5-10/h3-4H,5-8H2,1-2H3
InChIKeyQCVVEELKXRXRJF-UHFFFAOYSA-N
MW212.24 g/mol
LogP0.71
Rot. Bonds4

About 1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one

1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 68733134) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID68733134
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCOCC12C=CC(COC)(CC(=O)C1)O2
InChIInChI=1S/C11H16O4/c1-13-7-10-3-4-11(15-10,8-14-2)6-9(12)5-10/h3-4H,5-8H2,1-2H3
InChIKeyQCVVEELKXRXRJF-UHFFFAOYSA-N
XLogP0.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 68733134) is 1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one is COCC12C=CC(COC)(CC(=O)C1)O2.
What is the InChIKey of 1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is QCVVEELKXRXRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-13-7-10-3-4-11(15-10,8-14-2)6-9(12)5-10/h3-4H,5-8H2,1-2H3.
What are the key properties of 1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 212.24 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 68733134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).