triethyl 2,6-dimethylpyridine-3,4,5-tricarboxylate

C16H21NO6 — CID 134843528

IUPACtriethyl 2,6-dimethylpyridine-3,4,5-tricarboxylate
SMILESCCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1C(=O)OCC
InChIInChI=1S/C16H21NO6/c1-6-21-14(18)11-9(4)17-10(5)12(15(19)22-7-2)13(11)16(20)23-8-3/h6-8H2,1-5H3
InChIKeyFZFBNFWPAFRPRB-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.23
Rot. Bonds6

About triethyl 2,6-dimethylpyridine-3,4,5-tricarboxylate

triethyl 2,6-dimethylpyridine-3,4,5-tricarboxylate (PubChem CID 134843528) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is triethyl 2,6-dimethylpyridine-3,4,5-tricarboxylate.

Molecular Properties

Compound Nametriethyl 2,6-dimethylpyridine-3,4,5-tricarboxylate
PubChem CID134843528
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Nametriethyl 2,6-dimethylpyridine-3,4,5-tricarboxylate
SMILESCCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1C(=O)OCC
InChIInChI=1S/C16H21NO6/c1-6-21-14(18)11-9(4)17-10(5)12(15(19)22-7-2)13(11)16(20)23-8-3/h6-8H2,1-5H3
InChIKeyFZFBNFWPAFRPRB-UHFFFAOYSA-N
XLogP2.23
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of triethyl 2,6-dimethylpyridine-3,4,5-tricarboxylate?
The IUPAC name of triethyl 2,6-dimethylpyridine-3,4,5-tricarboxylate (CID 134843528) is triethyl 2,6-dimethylpyridine-3,4,5-tricarboxylate.
What is the SMILES notation for triethyl 2,6-dimethylpyridine-3,4,5-tricarboxylate?
The canonical SMILES for triethyl 2,6-dimethylpyridine-3,4,5-tricarboxylate is CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1C(=O)OCC.
What is the InChIKey of triethyl 2,6-dimethylpyridine-3,4,5-tricarboxylate?
The InChIKey is FZFBNFWPAFRPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-6-21-14(18)11-9(4)17-10(5)12(15(19)22-7-2)13(11)16(20)23-8-3/h6-8H2,1-5H3.
What are the key properties of triethyl 2,6-dimethylpyridine-3,4,5-tricarboxylate?
triethyl 2,6-dimethylpyridine-3,4,5-tricarboxylate has a molecular weight of 323.35 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 2,6-dimethylpyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 134843528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).