1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid

C13H17NO8 — CID 53469000

IUPAC1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid
SMILESCOC(=O)c1c(OC)c(=O)c(C(=O)O)cn1CC(OC)OC
InChIInChI=1S/C13H17NO8/c1-19-8(20-2)6-14-5-7(12(16)17)10(15)11(21-3)9(14)13(18)22-4/h5,8H,6H2,1-4H3,(H,16,17)
InChIKeyXAXGEECGULRZGN-UHFFFAOYSA-N
MW315.28 g/mol
LogP-0.04
Rot. Bonds7

About 1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid

1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid (PubChem CID 53469000) has the molecular formula C13H17NO8 and a molecular weight of 315.28 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid
PubChem CID53469000
Molecular FormulaC13H17NO8
Molecular Weight315.28 g/mol
Exact Mass315.10
IUPAC Name1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid
SMILESCOC(=O)c1c(OC)c(=O)c(C(=O)O)cn1CC(OC)OC
InChIInChI=1S/C13H17NO8/c1-19-8(20-2)6-14-5-7(12(16)17)10(15)11(21-3)9(14)13(18)22-4/h5,8H,6H2,1-4H3,(H,16,17)
InChIKeyXAXGEECGULRZGN-UHFFFAOYSA-N
XLogP-0.04
TPSA113.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid (CID 53469000) is 1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid is COC(=O)c1c(OC)c(=O)c(C(=O)O)cn1CC(OC)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid?
The InChIKey is XAXGEECGULRZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO8/c1-19-8(20-2)6-14-5-7(12(16)17)10(15)11(21-3)9(14)13(18)22-4/h5,8H,6H2,1-4H3,(H,16,17).
What are the key properties of 1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid?
1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid has a molecular weight of 315.28 g/mol, XLogP of -0.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 53469000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).