3-(3-formyloxy-2-oxopropyl)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octanoic acid

C23H37NO12 — CID 159575664

About 3-(3-formyloxy-2-oxopropyl)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octanoic acid

3-(3-formyloxy-2-oxopropyl)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octanoic acid (PubChem CID 159575664) has the molecular formula C23H37NO12 and a molecular weight of 519.54 g/mol. Its IUPAC name is 3-(3-formyloxy-2-oxopropyl)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octanoic acid.

Molecular Properties

• Compound Name: 3-(3-formyloxy-2-oxopropyl)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octanoic acid
• PubChem CID: 159575664
• Molecular Formula: C23H37NO12
• Molecular Weight: 519.54 g/mol
• Exact Mass: 519.23
• IUPAC Name: 3-(3-formyloxy-2-oxopropyl)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octanoic acid
• SMILES: CC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC(CC(=O)O)CC(=O)COC=O
• InChI: InChI=1S/C23H37NO12/c1-18(26)14-34-9-8-33-6-4-24-22(29)16-35-10-7-32-5-2-3-20(27)11-19(13-23(30)31)12-21(28)15-36-17-25/h17,19H,2-16H2,1H3,(H,24,29)(H,30,31)
• InChIKey: DCOZWORPWDCMNM-UHFFFAOYSA-N
• XLogP: -0.28
• TPSA: 180.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-formyloxy-2-oxopropyl)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octanoic acid?

The IUPAC name of 3-(3-formyloxy-2-oxopropyl)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octanoic acid (CID 159575664) is 3-(3-formyloxy-2-oxopropyl)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octanoic acid.

What is the SMILES notation for 3-(3-formyloxy-2-oxopropyl)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octanoic acid?

The canonical SMILES for 3-(3-formyloxy-2-oxopropyl)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octanoic acid is CC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC(CC(=O)O)CC(=O)COC=O.

What is the InChIKey of 3-(3-formyloxy-2-oxopropyl)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octanoic acid?

The InChIKey is DCOZWORPWDCMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO12/c1-18(26)14-34-9-8-33-6-4-24-22(29)16-35-10-7-32-5-2-3-20(27)11-19(13-23(30)31)12-21(28)15-36-17-25/h17,19H,2-16H2,1H3,(H,24,29)(H,30,31).

What are the key properties of 3-(3-formyloxy-2-oxopropyl)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octanoic acid?

3-(3-formyloxy-2-oxopropyl)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octanoic acid has a molecular weight of 519.54 g/mol, XLogP of -0.28, 26 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-formyloxy-2-oxopropyl)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octanoic acid is sourced from PubChem (CID 159575664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).