methoxymethane;1-[5-[[(E)-4-oxobut-2-enoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid

C17H23NO7 — CID 155746079

IUPACmethoxymethane;1-[5-[[(E)-4-oxobut-2-enoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
SMILESCOC.O=C/C=C/C(=O)OCC1CCC(N2C=CCC(C(=O)O)=C2)O1
InChIInChI=1S/C15H17NO6.C2H6O/c17-8-2-4-14(18)21-10-12-5-6-13(22-12)16-7-1-3-11(9-16)15(19)20;1-3-2/h1-2,4,7-9,12-13H,3,5-6,10H2,(H,19,20);1-2H3/b4-2+;
InChIKeyJCBLOACEYVRPIU-VEELZWTKSA-N
MW353.37 g/mol
LogP1.24
Rot. Bonds6

About methoxymethane;1-[5-[[(E)-4-oxobut-2-enoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid

methoxymethane;1-[5-[[(E)-4-oxobut-2-enoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid (PubChem CID 155746079) has the molecular formula C17H23NO7 and a molecular weight of 353.37 g/mol. Its IUPAC name is methoxymethane;1-[5-[[(E)-4-oxobut-2-enoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Namemethoxymethane;1-[5-[[(E)-4-oxobut-2-enoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
PubChem CID155746079
Molecular FormulaC17H23NO7
Molecular Weight353.37 g/mol
Exact Mass353.15
IUPAC Namemethoxymethane;1-[5-[[(E)-4-oxobut-2-enoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
SMILESCOC.O=C/C=C/C(=O)OCC1CCC(N2C=CCC(C(=O)O)=C2)O1
InChIInChI=1S/C15H17NO6.C2H6O/c17-8-2-4-14(18)21-10-12-5-6-13(22-12)16-7-1-3-11(9-16)15(19)20;1-3-2/h1-2,4,7-9,12-13H,3,5-6,10H2,(H,19,20);1-2H3/b4-2+;
InChIKeyJCBLOACEYVRPIU-VEELZWTKSA-N
XLogP1.24
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methoxymethane;1-[5-[[(E)-4-oxobut-2-enoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
The IUPAC name of methoxymethane;1-[5-[[(E)-4-oxobut-2-enoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid (CID 155746079) is methoxymethane;1-[5-[[(E)-4-oxobut-2-enoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for methoxymethane;1-[5-[[(E)-4-oxobut-2-enoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
The canonical SMILES for methoxymethane;1-[5-[[(E)-4-oxobut-2-enoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid is COC.O=C/C=C/C(=O)OCC1CCC(N2C=CCC(C(=O)O)=C2)O1.
What is the InChIKey of methoxymethane;1-[5-[[(E)-4-oxobut-2-enoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
The InChIKey is JCBLOACEYVRPIU-VEELZWTKSA-N. The full InChI is InChI=1S/C15H17NO6.C2H6O/c17-8-2-4-14(18)21-10-12-5-6-13(22-12)16-7-1-3-11(9-16)15(19)20;1-3-2/h1-2,4,7-9,12-13H,3,5-6,10H2,(H,19,20);1-2H3/b4-2+;.
What are the key properties of methoxymethane;1-[5-[[(E)-4-oxobut-2-enoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
methoxymethane;1-[5-[[(E)-4-oxobut-2-enoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid has a molecular weight of 353.37 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethane;1-[5-[[(E)-4-oxobut-2-enoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 155746079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).