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

C13H19NO4S — CID 54531139

IUPAC(4-ethyl-2-oxo-6-pent-1-enyl-1-pyridinyl) methanesulfonate
SMILESCCCC=Cc1cc(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
InChIKeyYWPXYRIXIOELNL-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.61
Rot. Bonds6

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

(4-ethyl-2-oxo-6-pent-1-enyl-1-pyridinyl) methanesulfonate (PubChem CID 54531139) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is (4-ethyl-2-oxo-6-pent-1-enyl-1-pyridinyl) methanesulfonate.

Molecular Properties

Compound Name(4-ethyl-2-oxo-6-pent-1-enyl-1-pyridinyl) methanesulfonate
PubChem CID54531139
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name(4-ethyl-2-oxo-6-pent-1-enyl-1-pyridinyl) methanesulfonate
SMILESCCCC=Cc1cc(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
InChIKeyYWPXYRIXIOELNL-UHFFFAOYSA-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-pent-1-enyl-1-pyridinyl) methanesulfonate?
The IUPAC name of (4-ethyl-2-oxo-6-pent-1-enyl-1-pyridinyl) methanesulfonate (CID 54531139) is (4-ethyl-2-oxo-6-pent-1-enyl-1-pyridinyl) methanesulfonate.
What is the SMILES notation for (4-ethyl-2-oxo-6-pent-1-enyl-1-pyridinyl) methanesulfonate?
The canonical SMILES for (4-ethyl-2-oxo-6-pent-1-enyl-1-pyridinyl) methanesulfonate is CCCC=Cc1cc(CC)cc(=O)n1OS(C)(=O)=O.
What is the InChIKey of (4-ethyl-2-oxo-6-pent-1-enyl-1-pyridinyl) methanesulfonate?
The InChIKey is YWPXYRIXIOELNL-UHFFFAOYSA-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.
What are the key properties of (4-ethyl-2-oxo-6-pent-1-enyl-1-pyridinyl) methanesulfonate?
(4-ethyl-2-oxo-6-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-pent-1-enyl-1-pyridinyl) methanesulfonate is sourced from PubChem (CID 54531139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).