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

C28H48O5 — CID 23520462

IUPACdidecyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCCCCCCCCCOC(=O)C1C2C=CC(O2)C1C(=O)OCCCCCCCCCC
InChIInChI=1S/C28H48O5/c1-3-5-7-9-11-13-15-17-21-31-27(29)25-23-19-20-24(33-23)26(25)28(30)32-22-18-16-14-12-10-8-6-4-2/h19-20,23-26H,3-18,21-22H2,1-2H3
InChIKeyZULZNDAOFQFQOI-UHFFFAOYSA-N
MW464.69 g/mol
LogP6.92
Rot. Bonds20

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

didecyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 23520462) has the molecular formula C28H48O5 and a molecular weight of 464.69 g/mol. Its IUPAC name is didecyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedidecyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID23520462
Molecular FormulaC28H48O5
Molecular Weight464.69 g/mol
Exact Mass464.35
IUPAC Namedidecyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCCCCCCCCCOC(=O)C1C2C=CC(O2)C1C(=O)OCCCCCCCCCC
InChIInChI=1S/C28H48O5/c1-3-5-7-9-11-13-15-17-21-31-27(29)25-23-19-20-24(33-23)26(25)28(30)32-22-18-16-14-12-10-8-6-4-2/h19-20,23-26H,3-18,21-22H2,1-2H3
InChIKeyZULZNDAOFQFQOI-UHFFFAOYSA-N
XLogP6.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of didecyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of didecyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 23520462) is didecyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for didecyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for didecyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CCCCCCCCCCOC(=O)C1C2C=CC(O2)C1C(=O)OCCCCCCCCCC.
What is the InChIKey of didecyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is ZULZNDAOFQFQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O5/c1-3-5-7-9-11-13-15-17-21-31-27(29)25-23-19-20-24(33-23)26(25)28(30)32-22-18-16-14-12-10-8-6-4-2/h19-20,23-26H,3-18,21-22H2,1-2H3.
What are the key properties of didecyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
didecyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 464.69 g/mol, XLogP of 6.92, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 23520462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).