triethyl butane-1,1,2-tricarboxylate

C13H22O6 — CID 21331229

IUPACtriethyl butane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(CC)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H22O6/c1-5-9(11(14)17-6-2)10(12(15)18-7-3)13(16)19-8-4/h9-10H,5-8H2,1-4H3
InChIKeyLEBVYTYFBKTZDS-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.32
Rot. Bonds8

About triethyl butane-1,1,2-tricarboxylate

triethyl butane-1,1,2-tricarboxylate (PubChem CID 21331229) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is triethyl butane-1,1,2-tricarboxylate.

Molecular Properties

Compound Nametriethyl butane-1,1,2-tricarboxylate
PubChem CID21331229
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Nametriethyl butane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(CC)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H22O6/c1-5-9(11(14)17-6-2)10(12(15)18-7-3)13(16)19-8-4/h9-10H,5-8H2,1-4H3
InChIKeyLEBVYTYFBKTZDS-UHFFFAOYSA-N
XLogP1.32
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
ethyl 3-amino-2-ethylbutanoate
CID 123616344
2-ethoxycarbonyl-3-methylpentanoic acid
CID 53414267
diethyl 2-ethyl-3-methylpentanedioate
CID 13403909
diethyl 2-ethyl-3-propan-2-ylbutanedioate
CID 22639846
diethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate
CID 134885080
(2R)-2-amino-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid
CID 101193624
ethyl 2,3-dimethylpentanoate
CID 55255239
ethyl 2-ethyl-3-hydroxy-4-methylpent-4-enoate
CID 66038588
diethyl 2-(2-ethyl-1-hydroxybutyl)propanedioate
CID 55071264
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435

Frequently Asked Questions

What is the IUPAC name of triethyl butane-1,1,2-tricarboxylate?
The IUPAC name of triethyl butane-1,1,2-tricarboxylate (CID 21331229) is triethyl butane-1,1,2-tricarboxylate.
What is the SMILES notation for triethyl butane-1,1,2-tricarboxylate?
The canonical SMILES for triethyl butane-1,1,2-tricarboxylate is CCOC(=O)C(CC)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl butane-1,1,2-tricarboxylate?
The InChIKey is LEBVYTYFBKTZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6/c1-5-9(11(14)17-6-2)10(12(15)18-7-3)13(16)19-8-4/h9-10H,5-8H2,1-4H3.
What are the key properties of triethyl butane-1,1,2-tricarboxylate?
triethyl butane-1,1,2-tricarboxylate has a molecular weight of 274.31 g/mol, XLogP of 1.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl butane-1,1,2-tricarboxylate is sourced from PubChem (CID 21331229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).