[2,2,9,9-tetramethyl-10-(pyridine-3-carbonyloxy)decyl] pyridine-3-carboxylate

C26H36N2O4 — CID 3069676

IUPAC[2,2,9,9-tetramethyl-10-(pyridine-3-carbonyloxy)decyl] pyridine-3-carboxylate
SMILESCC(C)(CCCCCCC(C)(C)COC(=O)c1cccnc1)COC(=O)c1cccnc1
InChIInChI=1S/C26H36N2O4/c1-25(2,19-31-23(29)21-11-9-15-27-17-21)13-7-5-6-8-14-26(3,4)20-32-24(30)22-12-10-16-28-18-22/h9-12,15-18H,5-8,13-14,19-20H2,1-4H3
InChIKeyCIWMBCXHWDDCJB-UHFFFAOYSA-N
MW440.58 g/mol
LogP5.88
Rot. Bonds13

About [2,2,9,9-tetramethyl-10-(pyridine-3-carbonyloxy)decyl] pyridine-3-carboxylate

[2,2,9,9-tetramethyl-10-(pyridine-3-carbonyloxy)decyl] pyridine-3-carboxylate (PubChem CID 3069676) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is [2,2,9,9-tetramethyl-10-(pyridine-3-carbonyloxy)decyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2,2,9,9-tetramethyl-10-(pyridine-3-carbonyloxy)decyl] pyridine-3-carboxylate
PubChem CID3069676
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name[2,2,9,9-tetramethyl-10-(pyridine-3-carbonyloxy)decyl] pyridine-3-carboxylate
SMILESCC(C)(CCCCCCC(C)(C)COC(=O)c1cccnc1)COC(=O)c1cccnc1
InChIInChI=1S/C26H36N2O4/c1-25(2,19-31-23(29)21-11-9-15-27-17-21)13-7-5-6-8-14-26(3,4)20-32-24(30)22-12-10-16-28-18-22/h9-12,15-18H,5-8,13-14,19-20H2,1-4H3
InChIKeyCIWMBCXHWDDCJB-UHFFFAOYSA-N
XLogP5.88
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2,9,9-tetramethyl-10-(pyridine-3-carbonyloxy)decyl] pyridine-3-carboxylate?
The IUPAC name of [2,2,9,9-tetramethyl-10-(pyridine-3-carbonyloxy)decyl] pyridine-3-carboxylate (CID 3069676) is [2,2,9,9-tetramethyl-10-(pyridine-3-carbonyloxy)decyl] pyridine-3-carboxylate.
What is the SMILES notation for [2,2,9,9-tetramethyl-10-(pyridine-3-carbonyloxy)decyl] pyridine-3-carboxylate?
The canonical SMILES for [2,2,9,9-tetramethyl-10-(pyridine-3-carbonyloxy)decyl] pyridine-3-carboxylate is CC(C)(CCCCCCC(C)(C)COC(=O)c1cccnc1)COC(=O)c1cccnc1.
What is the InChIKey of [2,2,9,9-tetramethyl-10-(pyridine-3-carbonyloxy)decyl] pyridine-3-carboxylate?
The InChIKey is CIWMBCXHWDDCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-25(2,19-31-23(29)21-11-9-15-27-17-21)13-7-5-6-8-14-26(3,4)20-32-24(30)22-12-10-16-28-18-22/h9-12,15-18H,5-8,13-14,19-20H2,1-4H3.
What are the key properties of [2,2,9,9-tetramethyl-10-(pyridine-3-carbonyloxy)decyl] pyridine-3-carboxylate?
[2,2,9,9-tetramethyl-10-(pyridine-3-carbonyloxy)decyl] pyridine-3-carboxylate has a molecular weight of 440.58 g/mol, XLogP of 5.88, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,9,9-tetramethyl-10-(pyridine-3-carbonyloxy)decyl] pyridine-3-carboxylate is sourced from PubChem (CID 3069676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).