2-O-butyl 3-O-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C24H28I2O6 — CID 174270932

About 2-O-butyl 3-O-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

2-O-butyl 3-O-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 174270932) has the molecular formula C24H28I2O6 and a molecular weight of 666.29 g/mol. Its IUPAC name is 2-O-butyl 3-O-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-butyl 3-O-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
• PubChem CID: 174270932
• Molecular Formula: C24H28I2O6
• Molecular Weight: 666.29 g/mol
• Exact Mass: 666.00
• IUPAC Name: 2-O-butyl 3-O-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
• SMILES: CCCCOC(=O)C1C2C=CC(C2)C1C(=O)Oc1c(I)cc(I)cc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H28I2O6/c1-5-6-9-30-22(28)18-13-7-8-14(10-13)19(18)23(29)31-20-16(11-15(25)12-17(20)26)21(27)32-24(2,3)4/h7-8,11-14,18-19H,5-6,9-10H2,1-4H3
• InChIKey: RLTIAXOQKGHLDY-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.29
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-O-butyl 3-O-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?

The IUPAC name of 2-O-butyl 3-O-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 174270932) is 2-O-butyl 3-O-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

What is the SMILES notation for 2-O-butyl 3-O-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?

The canonical SMILES for 2-O-butyl 3-O-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CCCCOC(=O)C1C2C=CC(C2)C1C(=O)Oc1c(I)cc(I)cc1C(=O)OC(C)(C)C.

What is the InChIKey of 2-O-butyl 3-O-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?

The InChIKey is RLTIAXOQKGHLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28I2O6/c1-5-6-9-30-22(28)18-13-7-8-14(10-13)19(18)23(29)31-20-16(11-15(25)12-17(20)26)21(27)32-24(2,3)4/h7-8,11-14,18-19H,5-6,9-10H2,1-4H3.

What are the key properties of 2-O-butyl 3-O-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?

2-O-butyl 3-O-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 666.29 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-butyl 3-O-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 174270932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).