[2,2,8,8-tetramethyl-9-(pyridine-3-carbonyloxy)nonyl] pyridine-3-carboxylate

C25H34N2O4 — CID 3069675

IUPAC[2,2,8,8-tetramethyl-9-(pyridine-3-carbonyloxy)nonyl] pyridine-3-carboxylate
SMILESCC(C)(CCCCCC(C)(C)COC(=O)c1cccnc1)COC(=O)c1cccnc1
InChIInChI=1S/C25H34N2O4/c1-24(2,18-30-22(28)20-10-8-14-26-16-20)12-6-5-7-13-25(3,4)19-31-23(29)21-11-9-15-27-17-21/h8-11,14-17H,5-7,12-13,18-19H2,1-4H3
InChIKeyZVMYFLWZFFFZEF-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.49
Rot. Bonds12

About [2,2,8,8-tetramethyl-9-(pyridine-3-carbonyloxy)nonyl] pyridine-3-carboxylate

[2,2,8,8-tetramethyl-9-(pyridine-3-carbonyloxy)nonyl] pyridine-3-carboxylate (PubChem CID 3069675) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is [2,2,8,8-tetramethyl-9-(pyridine-3-carbonyloxy)nonyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2,2,8,8-tetramethyl-9-(pyridine-3-carbonyloxy)nonyl] pyridine-3-carboxylate
PubChem CID3069675
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name[2,2,8,8-tetramethyl-9-(pyridine-3-carbonyloxy)nonyl] pyridine-3-carboxylate
SMILESCC(C)(CCCCCC(C)(C)COC(=O)c1cccnc1)COC(=O)c1cccnc1
InChIInChI=1S/C25H34N2O4/c1-24(2,18-30-22(28)20-10-8-14-26-16-20)12-6-5-7-13-25(3,4)19-31-23(29)21-11-9-15-27-17-21/h8-11,14-17H,5-7,12-13,18-19H2,1-4H3
InChIKeyZVMYFLWZFFFZEF-UHFFFAOYSA-N
XLogP5.49
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.49
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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Related Compounds

2,2-bis(pyridine-3-carbonyloxymethyl)octyl pyridine-3-carboxylate
CID 3588
(3-fluoro-3-methylbutyl) pyridine-3-carboxylate
CID 146343265
heptyl pyridine-3-carboxylate
CID 531638
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
(5-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 23125881
2-oxopropyl pyridine-3-carboxylate
CID 69192363
3-(dimethylamino)propyl pyridine-3-carboxylate
CID 141402583
[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
CID 9413213
tert-butyl pyridine-3-carboxylate;ethane
CID 174774588
2-chloropropan-2-yl pyridine-3-carboperoxoate
CID 87453195
(111C)methyl pyridine-3-carboxylate
CID 11309537
2-oxoethyl pyridine-3-carboxylate
CID 54542225

Frequently Asked Questions

What is the IUPAC name of [2,2,8,8-tetramethyl-9-(pyridine-3-carbonyloxy)nonyl] pyridine-3-carboxylate?
The IUPAC name of [2,2,8,8-tetramethyl-9-(pyridine-3-carbonyloxy)nonyl] pyridine-3-carboxylate (CID 3069675) is [2,2,8,8-tetramethyl-9-(pyridine-3-carbonyloxy)nonyl] pyridine-3-carboxylate.
What is the SMILES notation for [2,2,8,8-tetramethyl-9-(pyridine-3-carbonyloxy)nonyl] pyridine-3-carboxylate?
The canonical SMILES for [2,2,8,8-tetramethyl-9-(pyridine-3-carbonyloxy)nonyl] pyridine-3-carboxylate is CC(C)(CCCCCC(C)(C)COC(=O)c1cccnc1)COC(=O)c1cccnc1.
What is the InChIKey of [2,2,8,8-tetramethyl-9-(pyridine-3-carbonyloxy)nonyl] pyridine-3-carboxylate?
The InChIKey is ZVMYFLWZFFFZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-24(2,18-30-22(28)20-10-8-14-26-16-20)12-6-5-7-13-25(3,4)19-31-23(29)21-11-9-15-27-17-21/h8-11,14-17H,5-7,12-13,18-19H2,1-4H3.
What are the key properties of [2,2,8,8-tetramethyl-9-(pyridine-3-carbonyloxy)nonyl] pyridine-3-carboxylate?
[2,2,8,8-tetramethyl-9-(pyridine-3-carbonyloxy)nonyl] pyridine-3-carboxylate has a molecular weight of 426.56 g/mol, XLogP of 5.49, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,8,8-tetramethyl-9-(pyridine-3-carbonyloxy)nonyl] pyridine-3-carboxylate is sourced from PubChem (CID 3069675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).