6-O-octan-2-yl 2-O-tridecyl pyridine-2,6-dicarboxylate

C28H47NO4 — CID 91724940

IUPAC6-O-octan-2-yl 2-O-tridecyl pyridine-2,6-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OC(C)CCCCCC)n1
InChIInChI=1S/C28H47NO4/c1-4-6-8-10-11-12-13-14-15-16-18-23-32-27(30)25-21-19-22-26(29-25)28(31)33-24(3)20-17-9-7-5-2/h19,21-22,24H,4-18,20,23H2,1-3H3
InChIKeyLLGCBLAKBVMWLY-UHFFFAOYSA-N
MW461.69 g/mol
LogP8.07
Rot. Bonds20

About 6-O-octan-2-yl 2-O-tridecyl pyridine-2,6-dicarboxylate

6-O-octan-2-yl 2-O-tridecyl pyridine-2,6-dicarboxylate (PubChem CID 91724940) has the molecular formula C28H47NO4 and a molecular weight of 461.69 g/mol. Its IUPAC name is 6-O-octan-2-yl 2-O-tridecyl pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-octan-2-yl 2-O-tridecyl pyridine-2,6-dicarboxylate
PubChem CID91724940
Molecular FormulaC28H47NO4
Molecular Weight461.69 g/mol
Exact Mass461.35
IUPAC Name6-O-octan-2-yl 2-O-tridecyl pyridine-2,6-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OC(C)CCCCCC)n1
InChIInChI=1S/C28H47NO4/c1-4-6-8-10-11-12-13-14-15-16-18-23-32-27(30)25-21-19-22-26(29-25)28(31)33-24(3)20-17-9-7-5-2/h19,21-22,24H,4-18,20,23H2,1-3H3
InChIKeyLLGCBLAKBVMWLY-UHFFFAOYSA-N
XLogP8.07
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.69
LogP ≤ 58.07
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-octan-2-yl 2-O-octyl pyridine-2,6-dicarboxylate
CID 91725151
6-O-decyl 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91725154
2-O-heptadecyl 6-O-(3-methylbutyl) pyridine-2,6-dicarboxylate
CID 91725100
2-O-heptyl 6-O-(2-methylhexan-3-yl) pyridine-2,6-dicarboxylate
CID 91725148
2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate
CID 91735947
6-O-(2-methylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate
CID 91725058
2-O-ethyl 6-O-tridecyl pyridine-2,6-dicarboxylate
CID 91732217
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728
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-(2-ethylhexyl) 2-O-tetradecyl pyridine-2,6-dicarboxylate
CID 91724878
1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate
CID 91724637

Frequently Asked Questions

What is the IUPAC name of 6-O-octan-2-yl 2-O-tridecyl pyridine-2,6-dicarboxylate?
The IUPAC name of 6-O-octan-2-yl 2-O-tridecyl pyridine-2,6-dicarboxylate (CID 91724940) is 6-O-octan-2-yl 2-O-tridecyl pyridine-2,6-dicarboxylate.
What is the SMILES notation for 6-O-octan-2-yl 2-O-tridecyl pyridine-2,6-dicarboxylate?
The canonical SMILES for 6-O-octan-2-yl 2-O-tridecyl pyridine-2,6-dicarboxylate is CCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OC(C)CCCCCC)n1.
What is the InChIKey of 6-O-octan-2-yl 2-O-tridecyl pyridine-2,6-dicarboxylate?
The InChIKey is LLGCBLAKBVMWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47NO4/c1-4-6-8-10-11-12-13-14-15-16-18-23-32-27(30)25-21-19-22-26(29-25)28(31)33-24(3)20-17-9-7-5-2/h19,21-22,24H,4-18,20,23H2,1-3H3.
What are the key properties of 6-O-octan-2-yl 2-O-tridecyl pyridine-2,6-dicarboxylate?
6-O-octan-2-yl 2-O-tridecyl pyridine-2,6-dicarboxylate has a molecular weight of 461.69 g/mol, XLogP of 8.07, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-octan-2-yl 2-O-tridecyl pyridine-2,6-dicarboxylate is sourced from PubChem (CID 91724940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).