4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoic acid;2-(2-propanoyloxyethoxy)ethyl propanoate

C23H38O13 — CID 160907308

About 4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoic acid;2-(2-propanoyloxyethoxy)ethyl propanoate

4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoic acid;2-(2-propanoyloxyethoxy)ethyl propanoate (PubChem CID 160907308) has the molecular formula C23H38O13 and a molecular weight of 522.54 g/mol. Its IUPAC name is 4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoic acid;2-(2-propanoyloxyethoxy)ethyl propanoate.

Molecular Properties

• Compound Name: 4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoic acid;2-(2-propanoyloxyethoxy)ethyl propanoate
• PubChem CID: 160907308
• Molecular Formula: C23H38O13
• Molecular Weight: 522.54 g/mol
• Exact Mass: 522.23
• IUPAC Name: 4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoic acid;2-(2-propanoyloxyethoxy)ethyl propanoate
• SMILES: CC(=O)CCC(=O)OCCOCCOC(=O)CCC(=O)O.CCC(=O)OCCOCCOC(=O)CC
• InChI: InChI=1S/C13H20O8.C10H18O5/c1-10(14)2-4-12(17)20-8-6-19-7-9-21-13(18)5-3-11(15)16;1-3-9(11)14-7-5-13-6-8-15-10(12)4-2/h2-9H2,1H3,(H,15,16);3-8H2,1-2H3
• InChIKey: SQHSKQKMESZCQB-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 178.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.54
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoic acid;2-(2-propanoyloxyethoxy)ethyl propanoate?

The IUPAC name of 4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoic acid;2-(2-propanoyloxyethoxy)ethyl propanoate (CID 160907308) is 4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoic acid;2-(2-propanoyloxyethoxy)ethyl propanoate.

What is the SMILES notation for 4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoic acid;2-(2-propanoyloxyethoxy)ethyl propanoate?

The canonical SMILES for 4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoic acid;2-(2-propanoyloxyethoxy)ethyl propanoate is CC(=O)CCC(=O)OCCOCCOC(=O)CCC(=O)O.CCC(=O)OCCOCCOC(=O)CC.

What is the InChIKey of 4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoic acid;2-(2-propanoyloxyethoxy)ethyl propanoate?

The InChIKey is SQHSKQKMESZCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O8.C10H18O5/c1-10(14)2-4-12(17)20-8-6-19-7-9-21-13(18)5-3-11(15)16;1-3-9(11)14-7-5-13-6-8-15-10(12)4-2/h2-9H2,1H3,(H,15,16);3-8H2,1-2H3.

What are the key properties of 4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoic acid;2-(2-propanoyloxyethoxy)ethyl propanoate?

4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoic acid;2-(2-propanoyloxyethoxy)ethyl propanoate has a molecular weight of 522.54 g/mol, XLogP of 1.23, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoic acid;2-(2-propanoyloxyethoxy)ethyl propanoate is sourced from PubChem (CID 160907308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).