2-methylpropanoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate

C16H28O9 — CID 88522773

IUPAC2-methylpropanoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCC(C)C(=O)O.CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H20O7.C4H8O2/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2;1-3(2)4(5)6/h16H,4-8H2,1-3H3;3H,1-2H3,(H,5,6)
InChIKeyUMGHSNDKLBDVGG-UHFFFAOYSA-N
MW364.39 g/mol
LogP0.91
Rot. Bonds9

About 2-methylpropanoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate

2-methylpropanoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 88522773) has the molecular formula C16H28O9 and a molecular weight of 364.39 g/mol. Its IUPAC name is 2-methylpropanoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name2-methylpropanoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID88522773
Molecular FormulaC16H28O9
Molecular Weight364.39 g/mol
Exact Mass364.17
IUPAC Name2-methylpropanoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCC(C)C(=O)O.CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H20O7.C4H8O2/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2;1-3(2)4(5)6/h16H,4-8H2,1-3H3;3H,1-2H3,(H,5,6)
InChIKeyUMGHSNDKLBDVGG-UHFFFAOYSA-N
XLogP0.91
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
propan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 21254515
propane-1,2,3-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 129217962
bis(5-ethoxy-3-ethoxycarbonyl-3-hydroxy-5-oxopentanoate);bis(propan-2-olate);zirconium(4+)
CID 22719185
ethenol;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 174945100
4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium
CID 87337865
3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 87444139
2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87647310
ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 173074280
2-[2-[2-[3-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonyl-5-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-hydroxy-5-oxopentanoyl]oxypropanoyloxy]propanoyloxy]propanoic acid
CID 90348319
3-[5-(2-amino-2-carboxyethoxy)-3-(2-amino-2-carboxyethoxy)carbonyl-3-hydroxy-5-oxopentanoyl]oxy-2-methylpropanoic acid
CID 146580490
diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542

Frequently Asked Questions

What is the IUPAC name of 2-methylpropanoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of 2-methylpropanoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate (CID 88522773) is 2-methylpropanoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for 2-methylpropanoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for 2-methylpropanoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate is CC(C)C(=O)O.CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC.
What is the InChIKey of 2-methylpropanoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is UMGHSNDKLBDVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O7.C4H8O2/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2;1-3(2)4(5)6/h16H,4-8H2,1-3H3;3H,1-2H3,(H,5,6).
What are the key properties of 2-methylpropanoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate?
2-methylpropanoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 364.39 g/mol, XLogP of 0.91, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 88522773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).