[2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate

C₁₄H₂₂O₉ — CID 166042040

About [2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate

[2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate (PubChem CID 166042040) has the molecular formula C₁₄H₂₂O₉ and a molecular weight of 334.32 g/mol. Its IUPAC name is [2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate
• PubChem CID: 166042040
• Molecular Formula: C₁₄H₂₂O₉
• Molecular Weight: 334.32 g/mol
• Exact Mass: 334.13
• IUPAC Name: [2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate
• SMILES: CC(=O)CC(=O)OCC(O)COCC(O)COC(=O)CC(C)=O
• InChI: InChI=1S/C14H22O9/c1-9(15)3-13(19)22-7-11(17)5-21-6-12(18)8-23-14(20)4-10(2)16/h11-12,17-18H,3-8H2,1-2H3
• InChIKey: FKXLQMWFFHZQTC-UHFFFAOYSA-N
• XLogP: -1.23
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.32
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate?

The IUPAC name of [2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate (CID 166042040) is [2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate.

What is the SMILES notation for [2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate?

The canonical SMILES for [2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate is CC(=O)CC(=O)OCC(O)COCC(O)COC(=O)CC(C)=O.

What is the InChIKey of [2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate?

The InChIKey is FKXLQMWFFHZQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O9/c1-9(15)3-13(19)22-7-11(17)5-21-6-12(18)8-23-14(20)4-10(2)16/h11-12,17-18H,3-8H2,1-2H3.

What are the key properties of [2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate?

[2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate has a molecular weight of 334.32 g/mol, XLogP of -1.23, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate is sourced from PubChem (CID 166042040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166042040 — identifiers, structure, computed properties (public domain)

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