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

C22H38ClNO2 — CID 14892337

IUPACtert-butyl 4-chloro-6-methyl-2-undecyl-2H-pyridine-1-carboxylate
SMILESCCCCCCCCCCCC1C=C(Cl)C=C(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H38ClNO2/c1-6-7-8-9-10-11-12-13-14-15-20-17-19(23)16-18(2)24(20)21(25)26-22(3,4)5/h16-17,20H,6-15H2,1-5H3
InChIKeyNEYSHLXFMOSULF-UHFFFAOYSA-N
MW384.00 g/mol
LogP7.55
Rot. Bonds10

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

tert-butyl 4-chloro-6-methyl-2-undecyl-2H-pyridine-1-carboxylate (PubChem CID 14892337) has the molecular formula C22H38ClNO2 and a molecular weight of 384.00 g/mol. Its IUPAC name is tert-butyl 4-chloro-6-methyl-2-undecyl-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-6-methyl-2-undecyl-2H-pyridine-1-carboxylate
PubChem CID14892337
Molecular FormulaC22H38ClNO2
Molecular Weight384.00 g/mol
Exact Mass383.26
IUPAC Nametert-butyl 4-chloro-6-methyl-2-undecyl-2H-pyridine-1-carboxylate
SMILESCCCCCCCCCCCC1C=C(Cl)C=C(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H38ClNO2/c1-6-7-8-9-10-11-12-13-14-15-20-17-19(23)16-18(2)24(20)21(25)26-22(3,4)5/h16-17,20H,6-15H2,1-5H3
InChIKeyNEYSHLXFMOSULF-UHFFFAOYSA-N
XLogP7.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.00
LogP ≤ 57.55
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-undecyl-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-chloro-6-methyl-2-undecyl-2H-pyridine-1-carboxylate (CID 14892337) is tert-butyl 4-chloro-6-methyl-2-undecyl-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-6-methyl-2-undecyl-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-6-methyl-2-undecyl-2H-pyridine-1-carboxylate is CCCCCCCCCCCC1C=C(Cl)C=C(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-chloro-6-methyl-2-undecyl-2H-pyridine-1-carboxylate?
The InChIKey is NEYSHLXFMOSULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38ClNO2/c1-6-7-8-9-10-11-12-13-14-15-20-17-19(23)16-18(2)24(20)21(25)26-22(3,4)5/h16-17,20H,6-15H2,1-5H3.
What are the key properties of tert-butyl 4-chloro-6-methyl-2-undecyl-2H-pyridine-1-carboxylate?
tert-butyl 4-chloro-6-methyl-2-undecyl-2H-pyridine-1-carboxylate has a molecular weight of 384.00 g/mol, XLogP of 7.55, 10 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-undecyl-2H-pyridine-1-carboxylate is sourced from PubChem (CID 14892337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).