triethyl 2-hydroxypropane-1,2,3-tricarboxylate

C12H20O7 — CID 6506

IUPACtriethyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3
InChIKeyDOOTYTYQINUNNV-UHFFFAOYSA-N
MW276.28 g/mol
LogP0.19
Rot. Bonds8

About triethyl 2-hydroxypropane-1,2,3-tricarboxylate

triethyl 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 6506) has the molecular formula C12H20O7 and a molecular weight of 276.28 g/mol. Its IUPAC name is triethyl 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametriethyl 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID6506
Molecular FormulaC12H20O7
Molecular Weight276.28 g/mol
Exact Mass276.12
IUPAC Nametriethyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3
InChIKeyDOOTYTYQINUNNV-UHFFFAOYSA-N
XLogP0.19
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

propan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 21254515
ethenol;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 174945100
2-methylpropanoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 88522773
bis(5-ethoxy-3-ethoxycarbonyl-3-hydroxy-5-oxopentanoate);bis(propan-2-olate);zirconium(4+)
CID 22719185
propane-1,2,3-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 129217962
4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium
CID 87337865
diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542
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
tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
CID 141282319
3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 87444139
octadec-9-enoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 173077615

Frequently Asked Questions

What is the IUPAC name of triethyl 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of triethyl 2-hydroxypropane-1,2,3-tricarboxylate (CID 6506) is triethyl 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for triethyl 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for triethyl 2-hydroxypropane-1,2,3-tricarboxylate is CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is DOOTYTYQINUNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3.
What are the key properties of triethyl 2-hydroxypropane-1,2,3-tricarboxylate?
triethyl 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 276.28 g/mol, XLogP of 0.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 6506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).