(E)-1,3-dimethoxy-2-(4-methylpyridin-1-ium-1-yl)-3-oxoprop-1-en-1-olate

C11H13NO4 — CID 12684156

IUPAC(E)-1,3-dimethoxy-2-(4-methylpyridin-1-ium-1-yl)-3-oxoprop-1-en-1-olate
SMILESCOC(=O)/C(=C(/[O-])OC)[n+]1ccc(C)cc1
InChIInChI=1S/C11H13NO4/c1-8-4-6-12(7-5-8)9(10(13)15-2)11(14)16-3/h4-7H,1-3H3
InChIKeyRVIDWSJRQWBNBC-UHFFFAOYSA-N
MW223.23 g/mol
LogP-0.41
Rot. Bonds3

About (E)-1,3-dimethoxy-2-(4-methylpyridin-1-ium-1-yl)-3-oxoprop-1-en-1-olate

(E)-1,3-dimethoxy-2-(4-methylpyridin-1-ium-1-yl)-3-oxoprop-1-en-1-olate (PubChem CID 12684156) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (E)-1,3-dimethoxy-2-(4-methylpyridin-1-ium-1-yl)-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Name(E)-1,3-dimethoxy-2-(4-methylpyridin-1-ium-1-yl)-3-oxoprop-1-en-1-olate
PubChem CID12684156
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(E)-1,3-dimethoxy-2-(4-methylpyridin-1-ium-1-yl)-3-oxoprop-1-en-1-olate
SMILESCOC(=O)/C(=C(/[O-])OC)[n+]1ccc(C)cc1
InChIInChI=1S/C11H13NO4/c1-8-4-6-12(7-5-8)9(10(13)15-2)11(14)16-3/h4-7H,1-3H3
InChIKeyRVIDWSJRQWBNBC-UHFFFAOYSA-N
XLogP-0.41
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (E)-1,3-dimethoxy-2-(4-methylpyridin-1-ium-1-yl)-3-oxoprop-1-en-1-olate with MolForge

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Related Compounds

tert-butyl 4-methylpyridin-1-ium-1-carboxylate
CID 151629793
methyl (Z)-4-oxo-4-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylbut-2-enoate
CID 175434428
methyl 2-(4-methylpyridin-1-ium-1-yl)acetate
CID 3097456
2-methoxy-2-oxoacetic acid;toluene
CID 159263355
ethane;methyl 3-(4-methylphenyl)-2-oxopropanoate
CID 123299139
dimethyl (Z)-2,3-bis(4-methylbenzoyl)but-2-enedioate
CID 102211491
dimethyl (Z)-2-(2-methylpyridin-1-ium-1-yl)-3-sulfanylbut-2-enedioate
CID 175434424
ethyl (Z)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4-(4-methylpyridin-1-ium-1-yl)-5-methylsulfanyl-3-oxopent-4-enoate bromide
CID 11477655
dimethyl 2-[(4-methylphenyl)methylidene]propanedioate
CID 12501489
sodium 1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 23691555
methyl 4-(4-methylphenyl)-2-oxobut-3-ynoate
CID 118648351
methyl 3-hydroxy-2-(4-methylphenyl)prop-2-enoate
CID 130130051

Frequently Asked Questions

What is the IUPAC name of (E)-1,3-dimethoxy-2-(4-methylpyridin-1-ium-1-yl)-3-oxoprop-1-en-1-olate?
The IUPAC name of (E)-1,3-dimethoxy-2-(4-methylpyridin-1-ium-1-yl)-3-oxoprop-1-en-1-olate (CID 12684156) is (E)-1,3-dimethoxy-2-(4-methylpyridin-1-ium-1-yl)-3-oxoprop-1-en-1-olate.
What is the SMILES notation for (E)-1,3-dimethoxy-2-(4-methylpyridin-1-ium-1-yl)-3-oxoprop-1-en-1-olate?
The canonical SMILES for (E)-1,3-dimethoxy-2-(4-methylpyridin-1-ium-1-yl)-3-oxoprop-1-en-1-olate is COC(=O)/C(=C(/[O-])OC)[n+]1ccc(C)cc1.
What is the InChIKey of (E)-1,3-dimethoxy-2-(4-methylpyridin-1-ium-1-yl)-3-oxoprop-1-en-1-olate?
The InChIKey is RVIDWSJRQWBNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-8-4-6-12(7-5-8)9(10(13)15-2)11(14)16-3/h4-7H,1-3H3.
What are the key properties of (E)-1,3-dimethoxy-2-(4-methylpyridin-1-ium-1-yl)-3-oxoprop-1-en-1-olate?
(E)-1,3-dimethoxy-2-(4-methylpyridin-1-ium-1-yl)-3-oxoprop-1-en-1-olate has a molecular weight of 223.23 g/mol, XLogP of -0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-dimethoxy-2-(4-methylpyridin-1-ium-1-yl)-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 12684156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).