propane-1,2,3-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate

C18H28O13 — CID 129217962

IUPACpropane-1,2,3-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC.O=C(O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H20O7.C6H8O6/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2;7-4(8)1-3(6(11)12)2-5(9)10/h16H,4-8H2,1-3H3;3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyNVMRFNQJYRMWAY-UHFFFAOYSA-N
MW452.41 g/mol
LogP-0.18
Rot. Bonds13

About propane-1,2,3-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate

propane-1,2,3-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 129217962) has the molecular formula C18H28O13 and a molecular weight of 452.41 g/mol. Its IUPAC name is propane-1,2,3-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Namepropane-1,2,3-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID129217962
Molecular FormulaC18H28O13
Molecular Weight452.41 g/mol
Exact Mass452.15
IUPAC Namepropane-1,2,3-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC.O=C(O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H20O7.C6H8O6/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2;7-4(8)1-3(6(11)12)2-5(9)10/h16H,4-8H2,1-3H3;3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyNVMRFNQJYRMWAY-UHFFFAOYSA-N
XLogP-0.18
TPSA211.03 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropanoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 88522773
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
propan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 21254515
ethenol;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 174945100
2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87647310
4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium
CID 87337865
bis(5-ethoxy-3-ethoxycarbonyl-3-hydroxy-5-oxopentanoate);bis(propan-2-olate);zirconium(4+)
CID 22719185
ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 173074280
3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 87444139
2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 87734415
octadec-9-enoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 173077615
2-(2-ethoxy-2-oxoethyl)-5-methoxy-4-oxopentanoic acid
CID 159443952

Frequently Asked Questions

What is the IUPAC name of propane-1,2,3-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of propane-1,2,3-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate (CID 129217962) is propane-1,2,3-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for propane-1,2,3-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for propane-1,2,3-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate is CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC.O=C(O)CC(CC(=O)O)C(=O)O.
What is the InChIKey of propane-1,2,3-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is NVMRFNQJYRMWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O7.C6H8O6/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2;7-4(8)1-3(6(11)12)2-5(9)10/h16H,4-8H2,1-3H3;3H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of propane-1,2,3-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate?
propane-1,2,3-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 452.41 g/mol, XLogP of -0.18, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,2,3-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 129217962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).