6-O-(2,2-dimethylpropyl) 2-O-heptyl pyridine-2,6-dicarboxylate

C19H29NO4 — CID 91712367

IUPAC6-O-(2,2-dimethylpropyl) 2-O-heptyl pyridine-2,6-dicarboxylate
SMILESCCCCCCCOC(=O)c1cccc(C(=O)OCC(C)(C)C)n1
InChIInChI=1S/C19H29NO4/c1-5-6-7-8-9-13-23-17(21)15-11-10-12-16(20-15)18(22)24-14-19(2,3)4/h10-12H,5-9,13-14H2,1-4H3
InChIKeyDQUBKWQWKZHKTH-UHFFFAOYSA-N
MW335.44 g/mol
LogP4.41
Rot. Bonds9

About 6-O-(2,2-dimethylpropyl) 2-O-heptyl pyridine-2,6-dicarboxylate

6-O-(2,2-dimethylpropyl) 2-O-heptyl pyridine-2,6-dicarboxylate (PubChem CID 91712367) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is 6-O-(2,2-dimethylpropyl) 2-O-heptyl pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-(2,2-dimethylpropyl) 2-O-heptyl pyridine-2,6-dicarboxylate
PubChem CID91712367
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name6-O-(2,2-dimethylpropyl) 2-O-heptyl pyridine-2,6-dicarboxylate
SMILESCCCCCCCOC(=O)c1cccc(C(=O)OCC(C)(C)C)n1
InChIInChI=1S/C19H29NO4/c1-5-6-7-8-9-13-23-17(21)15-11-10-12-16(20-15)18(22)24-14-19(2,3)4/h10-12H,5-9,13-14H2,1-4H3
InChIKeyDQUBKWQWKZHKTH-UHFFFAOYSA-N
XLogP4.41
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-O-(2,2-dimethylpropyl) 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91724902
6-O-(2,2-dimethylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate
CID 91724904
6-O-decyl 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91725154
2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate
CID 91735947
2-O-ethyl 6-O-tridecyl pyridine-2,6-dicarboxylate
CID 91732217
6-O-(2-methylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate
CID 91725058
2-O-heptadecyl 6-O-(3-methylbutyl) pyridine-2,6-dicarboxylate
CID 91725100
2-O-octyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate
CID 91710093
6-O-(2-ethylbutyl) 2-O-hexadecyl pyridine-2,6-dicarboxylate
CID 91724925
6-O-(2-ethylbutyl) 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91724958
6-O-octan-2-yl 2-O-tridecyl pyridine-2,6-dicarboxylate
CID 91724940
6-O-octan-2-yl 2-O-octyl pyridine-2,6-dicarboxylate
CID 91725151

Frequently Asked Questions

What is the IUPAC name of 6-O-(2,2-dimethylpropyl) 2-O-heptyl pyridine-2,6-dicarboxylate?
The IUPAC name of 6-O-(2,2-dimethylpropyl) 2-O-heptyl pyridine-2,6-dicarboxylate (CID 91712367) is 6-O-(2,2-dimethylpropyl) 2-O-heptyl pyridine-2,6-dicarboxylate.
What is the SMILES notation for 6-O-(2,2-dimethylpropyl) 2-O-heptyl pyridine-2,6-dicarboxylate?
The canonical SMILES for 6-O-(2,2-dimethylpropyl) 2-O-heptyl pyridine-2,6-dicarboxylate is CCCCCCCOC(=O)c1cccc(C(=O)OCC(C)(C)C)n1.
What is the InChIKey of 6-O-(2,2-dimethylpropyl) 2-O-heptyl pyridine-2,6-dicarboxylate?
The InChIKey is DQUBKWQWKZHKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-5-6-7-8-9-13-23-17(21)15-11-10-12-16(20-15)18(22)24-14-19(2,3)4/h10-12H,5-9,13-14H2,1-4H3.
What are the key properties of 6-O-(2,2-dimethylpropyl) 2-O-heptyl pyridine-2,6-dicarboxylate?
6-O-(2,2-dimethylpropyl) 2-O-heptyl pyridine-2,6-dicarboxylate has a molecular weight of 335.44 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(2,2-dimethylpropyl) 2-O-heptyl pyridine-2,6-dicarboxylate is sourced from PubChem (CID 91712367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).