dibutyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;5,6-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene;dimethyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C50H72O16 — CID 91292507

About dibutyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;5,6-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene;dimethyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dibutyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;5,6-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene;dimethyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 91292507) has the molecular formula C50H72O16 and a molecular weight of 929.11 g/mol. Its IUPAC name is dibutyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;5,6-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene;dimethyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dibutyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;5,6-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene;dimethyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
• PubChem CID: 91292507
• Molecular Formula: C50H72O16
• Molecular Weight: 929.11 g/mol
• Exact Mass: 928.48
• IUPAC Name: dibutyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;5,6-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene;dimethyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
• SMILES: CC1C2C=CC(O2)C1C.CCCCCCOC(=O)C1C2C=CC(O2)C1C(=O)OCC.CCCCOC(=O)C1C2C=CC(O2)C1C(=O)OCCCC.COC(=O)C1C2C=CC(O2)C1C(=O)OC
• InChI: InChI=1S/2C16H24O5.C10H12O5.C8H12O/c1-3-5-6-7-10-20-16(18)14-12-9-8-11(21-12)13(14)15(17)19-4-2;1-3-5-9-19-15(17)13-11-7-8-12(21-11)14(13)16(18)20-10-6-4-2;1-13-9(11)7-5-3-4-6(15-5)8(7)10(12)14-2;1-5-6(2)8-4-3-7(5)9-8/h8-9,11-14H,3-7,10H2,1-2H3;7-8,11-14H,3-6,9-10H2,1-2H3;3-8H,1-2H3;3-8H,1-2H3
• InChIKey: PPPBZRMLZYOHPA-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 194.72 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.11
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibutyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;5,6-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene;dimethyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-O-ethyl 3-O-hexyl 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;5,6-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene;dimethyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 91292507) is dibutyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;5,6-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene;dimethyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-O-ethyl 3-O-hexyl 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;5,6-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene;dimethyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-O-ethyl 3-O-hexyl 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;5,6-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene;dimethyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CC1C2C=CC(O2)C1C.CCCCCCOC(=O)C1C2C=CC(O2)C1C(=O)OCC.CCCCOC(=O)C1C2C=CC(O2)C1C(=O)OCCCC.COC(=O)C1C2C=CC(O2)C1C(=O)OC.

What is the InChIKey of dibutyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;5,6-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene;dimethyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?

The InChIKey is PPPBZRMLZYOHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H24O5.C10H12O5.C8H12O/c1-3-5-6-7-10-20-16(18)14-12-9-8-11(21-12)13(14)15(17)19-4-2;1-3-5-9-19-15(17)13-11-7-8-12(21-11)14(13)16(18)20-10-6-4-2;1-13-9(11)7-5-3-4-6(15-5)8(7)10(12)14-2;1-5-6(2)8-4-3-7(5)9-8/h8-9,11-14H,3-7,10H2,1-2H3;7-8,11-14H,3-6,9-10H2,1-2H3;3-8H,1-2H3;3-8H,1-2H3.

What are the key properties of dibutyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;5,6-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene;dimethyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?

dibutyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;5,6-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene;dimethyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 929.11 g/mol, XLogP of 5.98, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dibutyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;5,6-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene;dimethyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 91292507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).