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

C16H24O5 — CID 12910393

IUPACdibutyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCCCOC(=O)C1C2C=CC(O2)C1C(=O)OCCCC
InChIInChI=1S/C16H24O5/c1-3-5-9-19-15(17)13-11-7-8-12(21-11)14(13)16(18)20-10-6-4-2/h7-8,11-14H,3-6,9-10H2,1-2H3
InChIKeyOVEHQDXQZFWNBV-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.24
Rot. Bonds8

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

dibutyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 12910393) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is dibutyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedibutyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID12910393
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Namedibutyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCCCOC(=O)C1C2C=CC(O2)C1C(=O)OCCCC
InChIInChI=1S/C16H24O5/c1-3-5-9-19-15(17)13-11-7-8-12(21-11)14(13)16(18)20-10-6-4-2/h7-8,11-14H,3-6,9-10H2,1-2H3
InChIKeyOVEHQDXQZFWNBV-UHFFFAOYSA-N
XLogP2.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.24
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 dibutyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dibutyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 12910393) is dibutyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dibutyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dibutyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CCCCOC(=O)C1C2C=CC(O2)C1C(=O)OCCCC.
What is the InChIKey of dibutyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is OVEHQDXQZFWNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-3-5-9-19-15(17)13-11-7-8-12(21-11)14(13)16(18)20-10-6-4-2/h7-8,11-14H,3-6,9-10H2,1-2H3.
What are the key properties of dibutyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dibutyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 296.36 g/mol, XLogP of 2.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 12910393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).