propan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate

C15H26O8 — CID 21254515

IUPACpropan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCC(C)=O.CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H20O7.C3H6O/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2;1-3(2)4/h16H,4-8H2,1-3H3;1-2H3
InChIKeyGOGDAEVSTOKIEM-UHFFFAOYSA-N
MW334.37 g/mol
LogP0.78
Rot. Bonds8

About propan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate

propan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 21254515) has the molecular formula C15H26O8 and a molecular weight of 334.37 g/mol. Its IUPAC name is propan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Namepropan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID21254515
Molecular FormulaC15H26O8
Molecular Weight334.37 g/mol
Exact Mass334.16
IUPAC Namepropan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCC(C)=O.CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H20O7.C3H6O/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2;1-3(2)4/h16H,4-8H2,1-3H3;1-2H3
InChIKeyGOGDAEVSTOKIEM-UHFFFAOYSA-N
XLogP0.78
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.78
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

triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
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
2-(2-acetyloxy-2-oxoethyl)-4-ethoxy-2-hydroxy-4-oxobutanoic acid
CID 87073553
ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 173074280
diethyl 2,2-bis(2-oxopropyl)butanedioate
CID 57049404
tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
CID 141282319

Frequently Asked Questions

What is the IUPAC name of propan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of propan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate (CID 21254515) is propan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for propan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for propan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate is CC(C)=O.CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC.
What is the InChIKey of propan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is GOGDAEVSTOKIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O7.C3H6O/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2;1-3(2)4/h16H,4-8H2,1-3H3;1-2H3.
What are the key properties of propan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate?
propan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 334.37 g/mol, XLogP of 0.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 21254515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).