[2-ethyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)undecyl] pyridine-3-carboxylate

C28H40N2O4 — CID 3069686

IUPAC[2-ethyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)undecyl] pyridine-3-carboxylate
SMILESCCC(C)(CCCCCCC(C)(CC)COC(=O)c1cccnc1)COC(=O)c1cccnc1
InChIInChI=1S/C28H40N2O4/c1-5-27(3,21-33-25(31)23-13-11-17-29-19-23)15-9-7-8-10-16-28(4,6-2)22-34-26(32)24-14-12-18-30-20-24/h11-14,17-20H,5-10,15-16,21-22H2,1-4H3
InChIKeySKAAODHMQLCJRG-UHFFFAOYSA-N
MW468.64 g/mol
LogP6.66
Rot. Bonds15

About [2-ethyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)undecyl] pyridine-3-carboxylate

[2-ethyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)undecyl] pyridine-3-carboxylate (PubChem CID 3069686) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is [2-ethyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)undecyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-ethyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)undecyl] pyridine-3-carboxylate
PubChem CID3069686
Molecular FormulaC28H40N2O4
Molecular Weight468.64 g/mol
Exact Mass468.30
IUPAC Name[2-ethyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)undecyl] pyridine-3-carboxylate
SMILESCCC(C)(CCCCCCC(C)(CC)COC(=O)c1cccnc1)COC(=O)c1cccnc1
InChIInChI=1S/C28H40N2O4/c1-5-27(3,21-33-25(31)23-13-11-17-29-19-23)15-9-7-8-10-16-28(4,6-2)22-34-26(32)24-14-12-18-30-20-24/h11-14,17-20H,5-10,15-16,21-22H2,1-4H3
InChIKeySKAAODHMQLCJRG-UHFFFAOYSA-N
XLogP6.66
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 56.66
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-ethyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)undecyl] pyridine-3-carboxylate?
The IUPAC name of [2-ethyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)undecyl] pyridine-3-carboxylate (CID 3069686) is [2-ethyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)undecyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-ethyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)undecyl] pyridine-3-carboxylate?
The canonical SMILES for [2-ethyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)undecyl] pyridine-3-carboxylate is CCC(C)(CCCCCCC(C)(CC)COC(=O)c1cccnc1)COC(=O)c1cccnc1.
What is the InChIKey of [2-ethyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)undecyl] pyridine-3-carboxylate?
The InChIKey is SKAAODHMQLCJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O4/c1-5-27(3,21-33-25(31)23-13-11-17-29-19-23)15-9-7-8-10-16-28(4,6-2)22-34-26(32)24-14-12-18-30-20-24/h11-14,17-20H,5-10,15-16,21-22H2,1-4H3.
What are the key properties of [2-ethyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)undecyl] pyridine-3-carboxylate?
[2-ethyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)undecyl] pyridine-3-carboxylate has a molecular weight of 468.64 g/mol, XLogP of 6.66, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-2,9-dimethyl-9-(pyridine-3-carbonyloxymethyl)undecyl] pyridine-3-carboxylate is sourced from PubChem (CID 3069686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).