bis(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C15H22O6 — CID 18684325

IUPACbis(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCOCOC(=O)C1C2C=CC(C2)C1C(=O)OCOCC
InChIInChI=1S/C15H22O6/c1-3-18-8-20-14(16)12-10-5-6-11(7-10)13(12)15(17)21-9-19-4-2/h5-6,10-13H,3-4,7-9H2,1-2H3
InChIKeyYCDDARWPZYLXTI-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.50
Rot. Bonds8

About bis(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

bis(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 18684325) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is bis(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID18684325
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Namebis(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCOCOC(=O)C1C2C=CC(C2)C1C(=O)OCOCC
InChIInChI=1S/C15H22O6/c1-3-18-8-20-14(16)12-10-5-6-11(7-10)13(12)15(17)21-9-19-4-2/h5-6,10-13H,3-4,7-9H2,1-2H3
InChIKeyYCDDARWPZYLXTI-UHFFFAOYSA-N
XLogP1.50
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 bis(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of bis(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 18684325) is bis(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CCOCOC(=O)C1C2C=CC(C2)C1C(=O)OCOCC.
What is the InChIKey of bis(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is YCDDARWPZYLXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-3-18-8-20-14(16)12-10-5-6-11(7-10)13(12)15(17)21-9-19-4-2/h5-6,10-13H,3-4,7-9H2,1-2H3.
What are the key properties of bis(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
bis(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 298.34 g/mol, XLogP of 1.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 18684325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).