1-ethyl-2,3-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene

C12H20O3 — CID 23039783

IUPAC1-ethyl-2,3-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCCC12CCC(O1)C(COC)=C2COC
InChIInChI=1S/C12H20O3/c1-4-12-6-5-11(15-12)9(7-13-2)10(12)8-14-3/h11H,4-8H2,1-3H3
InChIKeyXUYUVVNFZYGKJP-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.92
Rot. Bonds5

About 1-ethyl-2,3-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene

1-ethyl-2,3-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 23039783) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-ethyl-2,3-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name1-ethyl-2,3-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID23039783
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name1-ethyl-2,3-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCCC12CCC(O1)C(COC)=C2COC
InChIInChI=1S/C12H20O3/c1-4-12-6-5-11(15-12)9(7-13-2)10(12)8-14-3/h11H,4-8H2,1-3H3
InChIKeyXUYUVVNFZYGKJP-UHFFFAOYSA-N
XLogP1.92
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.92
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-ethyl-2,3-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 1-ethyl-2,3-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene (CID 23039783) is 1-ethyl-2,3-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 1-ethyl-2,3-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 1-ethyl-2,3-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene is CCC12CCC(O1)C(COC)=C2COC.
What is the InChIKey of 1-ethyl-2,3-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is XUYUVVNFZYGKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-12-6-5-11(15-12)9(7-13-2)10(12)8-14-3/h11H,4-8H2,1-3H3.
What are the key properties of 1-ethyl-2,3-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
1-ethyl-2,3-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 212.29 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 23039783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).