[1-oxo-1-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxypropan-2-yl] 2-hydroxypropanoate

C13H20O8 — CID 22095027

IUPAC[1-oxo-1-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxypropan-2-yl] 2-hydroxypropanoate
SMILESCC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)O
InChIInChI=1S/C13H20O8/c1-6(14)8(3)19-12(17)10(5)21-13(18)9(4)20-11(16)7(2)15/h7-10,15H,1-5H3
InChIKeyCIVFCBHQYQLVSW-UHFFFAOYSA-N
MW304.30 g/mol
LogP-0.25
Rot. Bonds7

About [1-oxo-1-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxypropan-2-yl] 2-hydroxypropanoate

[1-oxo-1-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxypropan-2-yl] 2-hydroxypropanoate (PubChem CID 22095027) has the molecular formula C13H20O8 and a molecular weight of 304.30 g/mol. Its IUPAC name is [1-oxo-1-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxypropan-2-yl] 2-hydroxypropanoate.

Molecular Properties

Compound Name[1-oxo-1-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxypropan-2-yl] 2-hydroxypropanoate
PubChem CID22095027
Molecular FormulaC13H20O8
Molecular Weight304.30 g/mol
Exact Mass304.12
IUPAC Name[1-oxo-1-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxypropan-2-yl] 2-hydroxypropanoate
SMILESCC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)O
InChIInChI=1S/C13H20O8/c1-6(14)8(3)19-12(17)10(5)21-13(18)9(4)20-11(16)7(2)15/h7-10,15H,1-5H3
InChIKeyCIVFCBHQYQLVSW-UHFFFAOYSA-N
XLogP-0.25
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxypropan-2-yl] 2-hydroxypropanoate?
The IUPAC name of [1-oxo-1-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxypropan-2-yl] 2-hydroxypropanoate (CID 22095027) is [1-oxo-1-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxypropan-2-yl] 2-hydroxypropanoate.
What is the SMILES notation for [1-oxo-1-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxypropan-2-yl] 2-hydroxypropanoate?
The canonical SMILES for [1-oxo-1-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxypropan-2-yl] 2-hydroxypropanoate is CC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)O.
What is the InChIKey of [1-oxo-1-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxypropan-2-yl] 2-hydroxypropanoate?
The InChIKey is CIVFCBHQYQLVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O8/c1-6(14)8(3)19-12(17)10(5)21-13(18)9(4)20-11(16)7(2)15/h7-10,15H,1-5H3.
What are the key properties of [1-oxo-1-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxypropan-2-yl] 2-hydroxypropanoate?
[1-oxo-1-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxypropan-2-yl] 2-hydroxypropanoate has a molecular weight of 304.30 g/mol, XLogP of -0.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxypropan-2-yl] 2-hydroxypropanoate is sourced from PubChem (CID 22095027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).