dimethyl 5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

C12H16O5 — CID 175891131

IUPACdimethyl 5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCCC1CC2OC1C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C12H16O5/c1-4-6-5-7-8(11(13)15-2)9(10(6)17-7)12(14)16-3/h6-7,10H,4-5H2,1-3H3
InChIKeyGWICAZCDRLZZRD-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.83
Rot. Bonds3

About dimethyl 5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

dimethyl 5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (PubChem CID 175891131) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is dimethyl 5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
PubChem CID175891131
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namedimethyl 5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCCC1CC2OC1C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C12H16O5/c1-4-6-5-7-8(11(13)15-2)9(10(6)17-7)12(14)16-3/h6-7,10H,4-5H2,1-3H3
InChIKeyGWICAZCDRLZZRD-UHFFFAOYSA-N
XLogP0.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl 5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (CID 175891131) is dimethyl 5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is CCC1CC2OC1C(C(=O)OC)=C2C(=O)OC.
What is the InChIKey of dimethyl 5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The InChIKey is GWICAZCDRLZZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-4-6-5-7-8(11(13)15-2)9(10(6)17-7)12(14)16-3/h6-7,10H,4-5H2,1-3H3.
What are the key properties of dimethyl 5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
dimethyl 5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is sourced from PubChem (CID 175891131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).