[2-ethyl-2,10-dimethyl-10-(pyridine-3-carbonyloxymethyl)dodecyl] pyridine-3-carboxylate

C29H42N2O4 — CID 3069689

IUPAC[2-ethyl-2,10-dimethyl-10-(pyridine-3-carbonyloxymethyl)dodecyl] pyridine-3-carboxylate
SMILESCCC(C)(CCCCCCCC(C)(CC)COC(=O)c1cccnc1)COC(=O)c1cccnc1
InChIInChI=1S/C29H42N2O4/c1-5-28(3,22-34-26(32)24-14-12-18-30-20-24)16-10-8-7-9-11-17-29(4,6-2)23-35-27(33)25-15-13-19-31-21-25/h12-15,18-21H,5-11,16-17,22-23H2,1-4H3
InChIKeyULADXLXAXAYJKQ-UHFFFAOYSA-N
MW482.67 g/mol
LogP7.05
Rot. Bonds16

About [2-ethyl-2,10-dimethyl-10-(pyridine-3-carbonyloxymethyl)dodecyl] pyridine-3-carboxylate

[2-ethyl-2,10-dimethyl-10-(pyridine-3-carbonyloxymethyl)dodecyl] pyridine-3-carboxylate (PubChem CID 3069689) has the molecular formula C29H42N2O4 and a molecular weight of 482.67 g/mol. Its IUPAC name is [2-ethyl-2,10-dimethyl-10-(pyridine-3-carbonyloxymethyl)dodecyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-ethyl-2,10-dimethyl-10-(pyridine-3-carbonyloxymethyl)dodecyl] pyridine-3-carboxylate
PubChem CID3069689
Molecular FormulaC29H42N2O4
Molecular Weight482.67 g/mol
Exact Mass482.31
IUPAC Name[2-ethyl-2,10-dimethyl-10-(pyridine-3-carbonyloxymethyl)dodecyl] pyridine-3-carboxylate
SMILESCCC(C)(CCCCCCCC(C)(CC)COC(=O)c1cccnc1)COC(=O)c1cccnc1
InChIInChI=1S/C29H42N2O4/c1-5-28(3,22-34-26(32)24-14-12-18-30-20-24)16-10-8-7-9-11-17-29(4,6-2)23-35-27(33)25-15-13-19-31-21-25/h12-15,18-21H,5-11,16-17,22-23H2,1-4H3
InChIKeyULADXLXAXAYJKQ-UHFFFAOYSA-N
XLogP7.05
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 57.05
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-2,10-dimethyl-10-(pyridine-3-carbonyloxymethyl)dodecyl] pyridine-3-carboxylate?
The IUPAC name of [2-ethyl-2,10-dimethyl-10-(pyridine-3-carbonyloxymethyl)dodecyl] pyridine-3-carboxylate (CID 3069689) is [2-ethyl-2,10-dimethyl-10-(pyridine-3-carbonyloxymethyl)dodecyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-ethyl-2,10-dimethyl-10-(pyridine-3-carbonyloxymethyl)dodecyl] pyridine-3-carboxylate?
The canonical SMILES for [2-ethyl-2,10-dimethyl-10-(pyridine-3-carbonyloxymethyl)dodecyl] pyridine-3-carboxylate is CCC(C)(CCCCCCCC(C)(CC)COC(=O)c1cccnc1)COC(=O)c1cccnc1.
What is the InChIKey of [2-ethyl-2,10-dimethyl-10-(pyridine-3-carbonyloxymethyl)dodecyl] pyridine-3-carboxylate?
The InChIKey is ULADXLXAXAYJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O4/c1-5-28(3,22-34-26(32)24-14-12-18-30-20-24)16-10-8-7-9-11-17-29(4,6-2)23-35-27(33)25-15-13-19-31-21-25/h12-15,18-21H,5-11,16-17,22-23H2,1-4H3.
What are the key properties of [2-ethyl-2,10-dimethyl-10-(pyridine-3-carbonyloxymethyl)dodecyl] pyridine-3-carboxylate?
[2-ethyl-2,10-dimethyl-10-(pyridine-3-carbonyloxymethyl)dodecyl] pyridine-3-carboxylate has a molecular weight of 482.67 g/mol, XLogP of 7.05, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-2,10-dimethyl-10-(pyridine-3-carbonyloxymethyl)dodecyl] pyridine-3-carboxylate is sourced from PubChem (CID 3069689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).