3-butoxy-1-[1-(hydroxymethyl)cyclopropyl]-4-oxopyridine-2-carboxylic acid

C14H19NO5 — CID 121404107

IUPAC3-butoxy-1-[1-(hydroxymethyl)cyclopropyl]-4-oxopyridine-2-carboxylic acid
SMILESCCCCOc1c(C(=O)O)n(C2(CO)CC2)ccc1=O
InChIInChI=1S/C14H19NO5/c1-2-3-8-20-12-10(17)4-7-15(11(12)13(18)19)14(9-16)5-6-14/h4,7,16H,2-3,5-6,8-9H2,1H3,(H,18,19)
InChIKeyJNMMQIFQEFPMMX-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.21
Rot. Bonds7

About 3-butoxy-1-[1-(hydroxymethyl)cyclopropyl]-4-oxopyridine-2-carboxylic acid

3-butoxy-1-[1-(hydroxymethyl)cyclopropyl]-4-oxopyridine-2-carboxylic acid (PubChem CID 121404107) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-butoxy-1-[1-(hydroxymethyl)cyclopropyl]-4-oxopyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-butoxy-1-[1-(hydroxymethyl)cyclopropyl]-4-oxopyridine-2-carboxylic acid
PubChem CID121404107
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name3-butoxy-1-[1-(hydroxymethyl)cyclopropyl]-4-oxopyridine-2-carboxylic acid
SMILESCCCCOc1c(C(=O)O)n(C2(CO)CC2)ccc1=O
InChIInChI=1S/C14H19NO5/c1-2-3-8-20-12-10(17)4-7-15(11(12)13(18)19)14(9-16)5-6-14/h4,7,16H,2-3,5-6,8-9H2,1H3,(H,18,19)
InChIKeyJNMMQIFQEFPMMX-UHFFFAOYSA-N
XLogP1.21
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-1-[1-(hydroxymethyl)cyclopropyl]-4-oxopyridine-2-carboxylic acid?
The IUPAC name of 3-butoxy-1-[1-(hydroxymethyl)cyclopropyl]-4-oxopyridine-2-carboxylic acid (CID 121404107) is 3-butoxy-1-[1-(hydroxymethyl)cyclopropyl]-4-oxopyridine-2-carboxylic acid.
What is the SMILES notation for 3-butoxy-1-[1-(hydroxymethyl)cyclopropyl]-4-oxopyridine-2-carboxylic acid?
The canonical SMILES for 3-butoxy-1-[1-(hydroxymethyl)cyclopropyl]-4-oxopyridine-2-carboxylic acid is CCCCOc1c(C(=O)O)n(C2(CO)CC2)ccc1=O.
What is the InChIKey of 3-butoxy-1-[1-(hydroxymethyl)cyclopropyl]-4-oxopyridine-2-carboxylic acid?
The InChIKey is JNMMQIFQEFPMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-2-3-8-20-12-10(17)4-7-15(11(12)13(18)19)14(9-16)5-6-14/h4,7,16H,2-3,5-6,8-9H2,1H3,(H,18,19).
What are the key properties of 3-butoxy-1-[1-(hydroxymethyl)cyclopropyl]-4-oxopyridine-2-carboxylic acid?
3-butoxy-1-[1-(hydroxymethyl)cyclopropyl]-4-oxopyridine-2-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-1-[1-(hydroxymethyl)cyclopropyl]-4-oxopyridine-2-carboxylic acid is sourced from PubChem (CID 121404107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).