2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoic acid

C13H20O9 — CID 89492748

IUPAC2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoic acid
SMILESCOC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)O
InChIInChI=1S/C13H20O9/c1-6(10(14)15)20-12(17)8(3)22-13(18)9(4)21-11(16)7(2)19-5/h6-9H,1-5H3,(H,14,15)
InChIKeyYDCUFQWHUVCATJ-UHFFFAOYSA-N
MW320.29 g/mol
LogP-0.10
Rot. Bonds8

About 2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoic acid

2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoic acid (PubChem CID 89492748) has the molecular formula C13H20O9 and a molecular weight of 320.29 g/mol. Its IUPAC name is 2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoic acid.

Molecular Properties

Compound Name2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoic acid
PubChem CID89492748
Molecular FormulaC13H20O9
Molecular Weight320.29 g/mol
Exact Mass320.11
IUPAC Name2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoic acid
SMILESCOC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)O
InChIInChI=1S/C13H20O9/c1-6(10(14)15)20-12(17)8(3)22-13(18)9(4)21-11(16)7(2)19-5/h6-9H,1-5H3,(H,14,15)
InChIKeyYDCUFQWHUVCATJ-UHFFFAOYSA-N
XLogP-0.10
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 5-0.10
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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Related Compounds

(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-1-[(2S)-1-[(2S)-1-[(1S)-1-carboxyethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 156757405
[(2S)-3-oxobutan-2-yl] (2R)-2-methoxypropanoate;[(2R)-3-oxobutan-2-yl] (2S)-2-methoxypropanoate
CID 159152488
2-methoxypropanoic acid;titanium
CID 175177225
2-methoxypropanoic acid;zirconium
CID 174567743
2-[(2R)-2-hydroxypropanoyl]oxypropanoic acid
CID 54178313
(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoic acid
CID 139060964
2-[2-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]propanoyloxy]propanoic acid
CID 170239407
ethyl 2-methoxypropanoate;2-methoxypropanoic acid
CID 161483069
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-butanoyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 153317777
potassium;hydride;2-(2-hydroxypropanoyloxy)propanoic acid
CID 173006474
2-[(2S)-2-amino-3-methylbutanoyl]oxypropanoic acid
CID 54208799
methyl 2-methoxypropanoate;hydrochloride
CID 174449160

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoic acid?
The IUPAC name of 2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoic acid (CID 89492748) is 2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoic acid.
What is the SMILES notation for 2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoic acid?
The canonical SMILES for 2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoic acid is COC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)O.
What is the InChIKey of 2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoic acid?
The InChIKey is YDCUFQWHUVCATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O9/c1-6(10(14)15)20-12(17)8(3)22-13(18)9(4)21-11(16)7(2)19-5/h6-9H,1-5H3,(H,14,15).
What are the key properties of 2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoic acid?
2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoic acid has a molecular weight of 320.29 g/mol, XLogP of -0.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoic acid is sourced from PubChem (CID 89492748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).