tert-butyl 4-chloro-6-methyl-2-pentyl-2H-pyridine-1-carboxylate

C16H26ClNO2 — CID 22620189

IUPACtert-butyl 4-chloro-6-methyl-2-pentyl-2H-pyridine-1-carboxylate
SMILESCCCCCC1C=C(Cl)C=C(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26ClNO2/c1-6-7-8-9-14-11-13(17)10-12(2)18(14)15(19)20-16(3,4)5/h10-11,14H,6-9H2,1-5H3
InChIKeyZIZFIGINRVIQQQ-UHFFFAOYSA-N
MW299.84 g/mol
LogP5.21
Rot. Bonds4

About tert-butyl 4-chloro-6-methyl-2-pentyl-2H-pyridine-1-carboxylate

tert-butyl 4-chloro-6-methyl-2-pentyl-2H-pyridine-1-carboxylate (PubChem CID 22620189) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is tert-butyl 4-chloro-6-methyl-2-pentyl-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-6-methyl-2-pentyl-2H-pyridine-1-carboxylate
PubChem CID22620189
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC Nametert-butyl 4-chloro-6-methyl-2-pentyl-2H-pyridine-1-carboxylate
SMILESCCCCCC1C=C(Cl)C=C(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26ClNO2/c1-6-7-8-9-14-11-13(17)10-12(2)18(14)15(19)20-16(3,4)5/h10-11,14H,6-9H2,1-5H3
InChIKeyZIZFIGINRVIQQQ-UHFFFAOYSA-N
XLogP5.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.84
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 tert-butyl 4-chloro-6-methyl-2-pentyl-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-chloro-6-methyl-2-pentyl-2H-pyridine-1-carboxylate (CID 22620189) is tert-butyl 4-chloro-6-methyl-2-pentyl-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-6-methyl-2-pentyl-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-6-methyl-2-pentyl-2H-pyridine-1-carboxylate is CCCCCC1C=C(Cl)C=C(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-chloro-6-methyl-2-pentyl-2H-pyridine-1-carboxylate?
The InChIKey is ZIZFIGINRVIQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO2/c1-6-7-8-9-14-11-13(17)10-12(2)18(14)15(19)20-16(3,4)5/h10-11,14H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-chloro-6-methyl-2-pentyl-2H-pyridine-1-carboxylate?
tert-butyl 4-chloro-6-methyl-2-pentyl-2H-pyridine-1-carboxylate has a molecular weight of 299.84 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-6-methyl-2-pentyl-2H-pyridine-1-carboxylate is sourced from PubChem (CID 22620189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).