Dimethyl (E)-2,7-diacetamidooct-4-enedioate

C₁₄H₂₂N₂O₆ — CID 88545044

About Dimethyl (E)-2,7-diacetamidooct-4-enedioate

Dimethyl (E)-2,7-diacetamidooct-4-enedioate (PubChem CID 88545044) has the molecular formula C₁₄H₂₂N₂O₆ and a molecular weight of 314.34 g/mol. Its IUPAC name is dimethyl (E)-2,7-diacetamidooct-4-enedioate.

Molecular Properties

• Compound Name: Dimethyl (E)-2,7-diacetamidooct-4-enedioate
• PubChem CID: 88545044
• Molecular Formula: C₁₄H₂₂N₂O₆
• Molecular Weight: 314.34 g/mol
• Exact Mass: 314.15
• IUPAC Name: dimethyl (E)-2,7-diacetamidooct-4-enedioate
• SMILES: COC(=O)C(C/C=C/CC(NC(C)=O)C(=O)OC)NC(C)=O
• InChI: InChI=1S/C14H22N2O6/c1-9(17)15-11(13(19)21-3)7-5-6-8-12(14(20)22-4)16-10(2)18/h5-6,11-12H,7-8H2,1-4H3,(H,15,17)(H,16,18)/b6-5+
• InChIKey: WPKUZNKKKXOWRK-AATRIKPKSA-N
• XLogP: -0.32
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.34
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Dimethyl (E)-2,7-diacetamidooct-4-enedioate?

The IUPAC name of Dimethyl (E)-2,7-diacetamidooct-4-enedioate (CID 88545044) is dimethyl (E)-2,7-diacetamidooct-4-enedioate.

What is the SMILES notation for Dimethyl (E)-2,7-diacetamidooct-4-enedioate?

The canonical SMILES for Dimethyl (E)-2,7-diacetamidooct-4-enedioate is COC(=O)C(C/C=C/CC(NC(C)=O)C(=O)OC)NC(C)=O.

What is the InChIKey of Dimethyl (E)-2,7-diacetamidooct-4-enedioate?

The InChIKey is WPKUZNKKKXOWRK-AATRIKPKSA-N. The full InChI is InChI=1S/C14H22N2O6/c1-9(17)15-11(13(19)21-3)7-5-6-8-12(14(20)22-4)16-10(2)18/h5-6,11-12H,7-8H2,1-4H3,(H,15,17)(H,16,18)/b6-5+.

What are the key properties of Dimethyl (E)-2,7-diacetamidooct-4-enedioate?

Dimethyl (E)-2,7-diacetamidooct-4-enedioate has a molecular weight of 314.34 g/mol, XLogP of -0.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Dimethyl (E)-2,7-diacetamidooct-4-enedioate is sourced from PubChem (CID 88545044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 88545044 — identifiers, structure, computed properties (public domain)

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