[4-ethyl-2-oxo-6-[(E)-pent-1-enyl]-1-pyridinyl] methanesulfonate

C13H19NO4S — CID 19099962

IUPAC[4-ethyl-2-oxo-6-[(E)-pent-1-enyl]-1-pyridinyl] methanesulfonate
SMILESCCC/C=C/c1cc(CC)cc(=O)n1OS(C)(=O)=O
InChIInChI=1S/C13H19NO4S/c1-4-6-7-8-12-9-11(5-2)10-13(15)14(12)18-19(3,16)17/h7-10H,4-6H2,1-3H3/b8-7+
InChIKeyYWPXYRIXIOELNL-BQYQJAHWSA-N
MW285.37 g/mol
LogP1.61
Rot. Bonds6

About [4-ethyl-2-oxo-6-[(E)-pent-1-enyl]-1-pyridinyl] methanesulfonate

[4-ethyl-2-oxo-6-[(E)-pent-1-enyl]-1-pyridinyl] methanesulfonate (PubChem CID 19099962) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is [4-ethyl-2-oxo-6-[(E)-pent-1-enyl]-1-pyridinyl] methanesulfonate.

Molecular Properties

Compound Name[4-ethyl-2-oxo-6-[(E)-pent-1-enyl]-1-pyridinyl] methanesulfonate
PubChem CID19099962
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name[4-ethyl-2-oxo-6-[(E)-pent-1-enyl]-1-pyridinyl] methanesulfonate
SMILESCCC/C=C/c1cc(CC)cc(=O)n1OS(C)(=O)=O
InChIInChI=1S/C13H19NO4S/c1-4-6-7-8-12-9-11(5-2)10-13(15)14(12)18-19(3,16)17/h7-10H,4-6H2,1-3H3/b8-7+
InChIKeyYWPXYRIXIOELNL-BQYQJAHWSA-N
XLogP1.61
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-ethyl-2-oxo-6-[(E)-pent-1-enyl]-1-pyridinyl] methanesulfonate?
The IUPAC name of [4-ethyl-2-oxo-6-[(E)-pent-1-enyl]-1-pyridinyl] methanesulfonate (CID 19099962) is [4-ethyl-2-oxo-6-[(E)-pent-1-enyl]-1-pyridinyl] methanesulfonate.
What is the SMILES notation for [4-ethyl-2-oxo-6-[(E)-pent-1-enyl]-1-pyridinyl] methanesulfonate?
The canonical SMILES for [4-ethyl-2-oxo-6-[(E)-pent-1-enyl]-1-pyridinyl] methanesulfonate is CCC/C=C/c1cc(CC)cc(=O)n1OS(C)(=O)=O.
What is the InChIKey of [4-ethyl-2-oxo-6-[(E)-pent-1-enyl]-1-pyridinyl] methanesulfonate?
The InChIKey is YWPXYRIXIOELNL-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-4-6-7-8-12-9-11(5-2)10-13(15)14(12)18-19(3,16)17/h7-10H,4-6H2,1-3H3/b8-7+.
What are the key properties of [4-ethyl-2-oxo-6-[(E)-pent-1-enyl]-1-pyridinyl] methanesulfonate?
[4-ethyl-2-oxo-6-[(E)-pent-1-enyl]-1-pyridinyl] methanesulfonate has a molecular weight of 285.37 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-2-oxo-6-[(E)-pent-1-enyl]-1-pyridinyl] methanesulfonate is sourced from PubChem (CID 19099962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).