3-butoxy-1-(2,2-dihydroxyethyl)-4-oxopyridine-2-carboxylic acid

C12H17NO6 — CID 118264992

IUPAC3-butoxy-1-(2,2-dihydroxyethyl)-4-oxopyridine-2-carboxylic acid
SMILESCCCCOc1c(C(=O)O)n(CC(O)O)ccc1=O
InChIInChI=1S/C12H17NO6/c1-2-3-6-19-11-8(14)4-5-13(7-9(15)16)10(11)12(17)18/h4-5,9,15-16H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyZSDDGGPJGAXIPC-UHFFFAOYSA-N
MW271.27 g/mol
LogP0.04
Rot. Bonds7

About 3-butoxy-1-(2,2-dihydroxyethyl)-4-oxopyridine-2-carboxylic acid

3-butoxy-1-(2,2-dihydroxyethyl)-4-oxopyridine-2-carboxylic acid (PubChem CID 118264992) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is 3-butoxy-1-(2,2-dihydroxyethyl)-4-oxopyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-butoxy-1-(2,2-dihydroxyethyl)-4-oxopyridine-2-carboxylic acid
PubChem CID118264992
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name3-butoxy-1-(2,2-dihydroxyethyl)-4-oxopyridine-2-carboxylic acid
SMILESCCCCOc1c(C(=O)O)n(CC(O)O)ccc1=O
InChIInChI=1S/C12H17NO6/c1-2-3-6-19-11-8(14)4-5-13(7-9(15)16)10(11)12(17)18/h4-5,9,15-16H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyZSDDGGPJGAXIPC-UHFFFAOYSA-N
XLogP0.04
TPSA108.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-1-(2,2-dihydroxyethyl)-4-oxopyridine-2-carboxylic acid?
The IUPAC name of 3-butoxy-1-(2,2-dihydroxyethyl)-4-oxopyridine-2-carboxylic acid (CID 118264992) is 3-butoxy-1-(2,2-dihydroxyethyl)-4-oxopyridine-2-carboxylic acid.
What is the SMILES notation for 3-butoxy-1-(2,2-dihydroxyethyl)-4-oxopyridine-2-carboxylic acid?
The canonical SMILES for 3-butoxy-1-(2,2-dihydroxyethyl)-4-oxopyridine-2-carboxylic acid is CCCCOc1c(C(=O)O)n(CC(O)O)ccc1=O.
What is the InChIKey of 3-butoxy-1-(2,2-dihydroxyethyl)-4-oxopyridine-2-carboxylic acid?
The InChIKey is ZSDDGGPJGAXIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6/c1-2-3-6-19-11-8(14)4-5-13(7-9(15)16)10(11)12(17)18/h4-5,9,15-16H,2-3,6-7H2,1H3,(H,17,18).
What are the key properties of 3-butoxy-1-(2,2-dihydroxyethyl)-4-oxopyridine-2-carboxylic acid?
3-butoxy-1-(2,2-dihydroxyethyl)-4-oxopyridine-2-carboxylic acid has a molecular weight of 271.27 g/mol, XLogP of 0.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-1-(2,2-dihydroxyethyl)-4-oxopyridine-2-carboxylic acid is sourced from PubChem (CID 118264992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).