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

C14H24O8 — CID 174945100

IUPACethenol;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESC=CO.CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H20O7.C2H4O/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2;1-2-3/h16H,4-8H2,1-3H3;2-3H,1H2
InChIKeyZSFNODSSKOADOV-UHFFFAOYSA-N
MW320.34 g/mol
LogP0.87
Rot. Bonds8

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

ethenol;triethyl 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 174945100) has the molecular formula C14H24O8 and a molecular weight of 320.34 g/mol. Its IUPAC name is ethenol;triethyl 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nameethenol;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID174945100
Molecular FormulaC14H24O8
Molecular Weight320.34 g/mol
Exact Mass320.15
IUPAC Nameethenol;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESC=CO.CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H20O7.C2H4O/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2;1-2-3/h16H,4-8H2,1-3H3;2-3H,1H2
InChIKeyZSFNODSSKOADOV-UHFFFAOYSA-N
XLogP0.87
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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
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
octadec-9-enoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 173077615
ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 173074280
ethyl 2-chloro-2-hydroxybut-3-enoate
CID 139833562
tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
CID 141282319

Frequently Asked Questions

What is the IUPAC name of ethenol;triethyl 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of ethenol;triethyl 2-hydroxypropane-1,2,3-tricarboxylate (CID 174945100) is ethenol;triethyl 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for ethenol;triethyl 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for ethenol;triethyl 2-hydroxypropane-1,2,3-tricarboxylate is C=CO.CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC.
What is the InChIKey of ethenol;triethyl 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is ZSFNODSSKOADOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O7.C2H4O/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2;1-2-3/h16H,4-8H2,1-3H3;2-3H,1H2.
What are the key properties of ethenol;triethyl 2-hydroxypropane-1,2,3-tricarboxylate?
ethenol;triethyl 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 320.34 g/mol, XLogP of 0.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethenol;triethyl 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 174945100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).