5-O-(2,5-dioxocyclopentyl) 1-O-[2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxyethoxy]ethyl] pentanedioate

C23H29NO13 — CID 161141248

About 5-O-(2,5-dioxocyclopentyl) 1-O-[2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxyethoxy]ethyl] pentanedioate

5-O-(2,5-dioxocyclopentyl) 1-O-[2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxyethoxy]ethyl] pentanedioate (PubChem CID 161141248) has the molecular formula C23H29NO13 and a molecular weight of 527.48 g/mol. Its IUPAC name is 5-O-(2,5-dioxocyclopentyl) 1-O-[2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxyethoxy]ethyl] pentanedioate.

Molecular Properties

• Compound Name: 5-O-(2,5-dioxocyclopentyl) 1-O-[2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxyethoxy]ethyl] pentanedioate
• PubChem CID: 161141248
• Molecular Formula: C23H29NO13
• Molecular Weight: 527.48 g/mol
• Exact Mass: 527.16
• IUPAC Name: 5-O-(2,5-dioxocyclopentyl) 1-O-[2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxyethoxy]ethyl] pentanedioate
• SMILES: O=C(CCCC(=O)OC1C(=O)CCC1=O)OCCOCCOC(=O)CCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C23H29NO13/c25-15-7-8-16(26)23(15)36-21(31)5-1-3-19(29)34-13-11-33-12-14-35-20(30)4-2-6-22(32)37-24-17(27)9-10-18(24)28/h23H,1-14H2
• InChIKey: KDBWBFWDCKJKQG-UHFFFAOYSA-N
• XLogP: -0.12
• TPSA: 185.95 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.48
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,5-dioxocyclopentyl) 1-O-[2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxyethoxy]ethyl] pentanedioate?

The IUPAC name of 5-O-(2,5-dioxocyclopentyl) 1-O-[2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxyethoxy]ethyl] pentanedioate (CID 161141248) is 5-O-(2,5-dioxocyclopentyl) 1-O-[2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxyethoxy]ethyl] pentanedioate.

What is the SMILES notation for 5-O-(2,5-dioxocyclopentyl) 1-O-[2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxyethoxy]ethyl] pentanedioate?

The canonical SMILES for 5-O-(2,5-dioxocyclopentyl) 1-O-[2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxyethoxy]ethyl] pentanedioate is O=C(CCCC(=O)OC1C(=O)CCC1=O)OCCOCCOC(=O)CCCC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of 5-O-(2,5-dioxocyclopentyl) 1-O-[2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxyethoxy]ethyl] pentanedioate?

The InChIKey is KDBWBFWDCKJKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO13/c25-15-7-8-16(26)23(15)36-21(31)5-1-3-19(29)34-13-11-33-12-14-35-20(30)4-2-6-22(32)37-24-17(27)9-10-18(24)28/h23H,1-14H2.

What are the key properties of 5-O-(2,5-dioxocyclopentyl) 1-O-[2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxyethoxy]ethyl] pentanedioate?

5-O-(2,5-dioxocyclopentyl) 1-O-[2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxyethoxy]ethyl] pentanedioate has a molecular weight of 527.48 g/mol, XLogP of -0.12, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-(2,5-dioxocyclopentyl) 1-O-[2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxyethoxy]ethyl] pentanedioate is sourced from PubChem (CID 161141248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).