dimethyl bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate

C12H14O4 — CID 12681212

IUPACdimethyl bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C=CC1CC2
InChIInChI=1S/C12H14O4/c1-15-11(13)9-7-3-5-8(6-4-7)10(9)12(14)16-2/h3,5,7-8H,4,6H2,1-2H3
InChIKeyJLBKUSYTAIVCSV-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.23
Rot. Bonds2

About dimethyl bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate

dimethyl bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate (PubChem CID 12681212) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is dimethyl bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
PubChem CID12681212
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namedimethyl bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C=CC1CC2
InChIInChI=1S/C12H14O4/c1-15-11(13)9-7-3-5-8(6-4-7)10(9)12(14)16-2/h3,5,7-8H,4,6H2,1-2H3
InChIKeyJLBKUSYTAIVCSV-UHFFFAOYSA-N
XLogP1.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.23
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 dimethyl bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate (CID 12681212) is dimethyl bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2C=CC1CC2.
What is the InChIKey of dimethyl bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate?
The InChIKey is JLBKUSYTAIVCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-15-11(13)9-7-3-5-8(6-4-7)10(9)12(14)16-2/h3,5,7-8H,4,6H2,1-2H3.
What are the key properties of dimethyl bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate?
dimethyl bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate has a molecular weight of 222.24 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 12681212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).