dibutyl 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate

C16H24O5 — CID 174739177

IUPACdibutyl 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate
SMILESCCCCOC(=O)C12C=CCCC1(C(=O)OCCCC)O2
InChIInChI=1S/C16H24O5/c1-3-5-11-19-13(17)15-9-7-8-10-16(15,21-15)14(18)20-12-6-4-2/h7,9H,3-6,8,10-12H2,1-2H3
InChIKeyMPIBIMTYOUOJMD-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.53
Rot. Bonds8

About dibutyl 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate

dibutyl 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate (PubChem CID 174739177) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is dibutyl 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate.

Molecular Properties

Compound Namedibutyl 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate
PubChem CID174739177
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Namedibutyl 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate
SMILESCCCCOC(=O)C12C=CCCC1(C(=O)OCCCC)O2
InChIInChI=1S/C16H24O5/c1-3-5-11-19-13(17)15-9-7-8-10-16(15,21-15)14(18)20-12-6-4-2/h7,9H,3-6,8,10-12H2,1-2H3
InChIKeyMPIBIMTYOUOJMD-UHFFFAOYSA-N
XLogP2.53
TPSA65.13 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 ≤ 52.53
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibutyl 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate?
The IUPAC name of dibutyl 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate (CID 174739177) is dibutyl 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate.
What is the SMILES notation for dibutyl 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate?
The canonical SMILES for dibutyl 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate is CCCCOC(=O)C12C=CCCC1(C(=O)OCCCC)O2.
What is the InChIKey of dibutyl 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate?
The InChIKey is MPIBIMTYOUOJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-3-5-11-19-13(17)15-9-7-8-10-16(15,21-15)14(18)20-12-6-4-2/h7,9H,3-6,8,10-12H2,1-2H3.
What are the key properties of dibutyl 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate?
dibutyl 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate has a molecular weight of 296.36 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate is sourced from PubChem (CID 174739177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).