1-[1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone

C11H16O4 — CID 134429205

IUPAC1-[1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
SMILESCOC(OC)C12C=CC(CC1C(C)=O)O2
InChIInChI=1S/C11H16O4/c1-7(12)9-6-8-4-5-11(9,15-8)10(13-2)14-3/h4-5,8-10H,6H2,1-3H3
InChIKeyQWZJCSIAAWSXNV-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.91
Rot. Bonds4

About 1-[1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone

1-[1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone (PubChem CID 134429205) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is 1-[1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
PubChem CID134429205
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Name1-[1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
SMILESCOC(OC)C12C=CC(CC1C(C)=O)O2
InChIInChI=1S/C11H16O4/c1-7(12)9-6-8-4-5-11(9,15-8)10(13-2)14-3/h4-5,8-10H,6H2,1-3H3
InChIKeyQWZJCSIAAWSXNV-UHFFFAOYSA-N
XLogP0.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone?
The IUPAC name of 1-[1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone (CID 134429205) is 1-[1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone.
What is the SMILES notation for 1-[1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone?
The canonical SMILES for 1-[1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone is COC(OC)C12C=CC(CC1C(C)=O)O2.
What is the InChIKey of 1-[1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone?
The InChIKey is QWZJCSIAAWSXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(12)9-6-8-4-5-11(9,15-8)10(13-2)14-3/h4-5,8-10H,6H2,1-3H3.
What are the key properties of 1-[1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone?
1-[1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone has a molecular weight of 212.25 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone is sourced from PubChem (CID 134429205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).