dioctyl pyridine-3,5-dicarboxylate

C23H37NO4 — CID 102176297

IUPACdioctyl pyridine-3,5-dicarboxylate
SMILESCCCCCCCCOC(=O)c1cncc(C(=O)OCCCCCCCC)c1
InChIInChI=1S/C23H37NO4/c1-3-5-7-9-11-13-15-27-22(25)20-17-21(19-24-18-20)23(26)28-16-14-12-10-8-6-4-2/h17-19H,3-16H2,1-2H3
InChIKeyMJXMHMBPJVWUFT-UHFFFAOYSA-N
MW391.55 g/mol
LogP6.12
Rot. Bonds16

About dioctyl pyridine-3,5-dicarboxylate

dioctyl pyridine-3,5-dicarboxylate (PubChem CID 102176297) has the molecular formula C23H37NO4 and a molecular weight of 391.55 g/mol. Its IUPAC name is dioctyl pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedioctyl pyridine-3,5-dicarboxylate
PubChem CID102176297
Molecular FormulaC23H37NO4
Molecular Weight391.55 g/mol
Exact Mass391.27
IUPAC Namedioctyl pyridine-3,5-dicarboxylate
SMILESCCCCCCCCOC(=O)c1cncc(C(=O)OCCCCCCCC)c1
InChIInChI=1S/C23H37NO4/c1-3-5-7-9-11-13-15-27-22(25)20-17-21(19-24-18-20)23(26)28-16-14-12-10-8-6-4-2/h17-19H,3-16H2,1-2H3
InChIKeyMJXMHMBPJVWUFT-UHFFFAOYSA-N
XLogP6.12
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.55
LogP ≤ 56.12
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

triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
heptyl pyridine-3-carboxylate
CID 531638
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
undecyl pyridine-4-carboxylate
CID 531738
nonyl pyridine-4-carboxylate
CID 531737
didecyl 1-methylpyridin-1-ium-3,5-dicarboxylate
CID 13473433
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
pentyl pyridine-4-carboxylate
CID 531655
decyl 3,5-diaminobenzoate
CID 22501528

Frequently Asked Questions

What is the IUPAC name of dioctyl pyridine-3,5-dicarboxylate?
The IUPAC name of dioctyl pyridine-3,5-dicarboxylate (CID 102176297) is dioctyl pyridine-3,5-dicarboxylate.
What is the SMILES notation for dioctyl pyridine-3,5-dicarboxylate?
The canonical SMILES for dioctyl pyridine-3,5-dicarboxylate is CCCCCCCCOC(=O)c1cncc(C(=O)OCCCCCCCC)c1.
What is the InChIKey of dioctyl pyridine-3,5-dicarboxylate?
The InChIKey is MJXMHMBPJVWUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO4/c1-3-5-7-9-11-13-15-27-22(25)20-17-21(19-24-18-20)23(26)28-16-14-12-10-8-6-4-2/h17-19H,3-16H2,1-2H3.
What are the key properties of dioctyl pyridine-3,5-dicarboxylate?
dioctyl pyridine-3,5-dicarboxylate has a molecular weight of 391.55 g/mol, XLogP of 6.12, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl pyridine-3,5-dicarboxylate is sourced from PubChem (CID 102176297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).