2-(3-hexoxy-2-oxo-1-pyridinyl)acetic acid

C13H19NO4 — CID 82056081

IUPAC2-(3-hexoxy-2-oxo-1-pyridinyl)acetic acid
SMILESCCCCCCOc1cccn(CC(=O)O)c1=O
InChIInChI=1S/C13H19NO4/c1-2-3-4-5-9-18-11-7-6-8-14(13(11)17)10-12(15)16/h6-8H,2-5,9-10H2,1H3,(H,15,16)
InChIKeyIXWSNUZORBABQE-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.89
Rot. Bonds8

About 2-(3-hexoxy-2-oxo-1-pyridinyl)acetic acid

2-(3-hexoxy-2-oxo-1-pyridinyl)acetic acid (PubChem CID 82056081) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(3-hexoxy-2-oxo-1-pyridinyl)acetic acid.

Molecular Properties

Compound Name2-(3-hexoxy-2-oxo-1-pyridinyl)acetic acid
PubChem CID82056081
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-(3-hexoxy-2-oxo-1-pyridinyl)acetic acid
SMILESCCCCCCOc1cccn(CC(=O)O)c1=O
InChIInChI=1S/C13H19NO4/c1-2-3-4-5-9-18-11-7-6-8-14(13(11)17)10-12(15)16/h6-8H,2-5,9-10H2,1H3,(H,15,16)
InChIKeyIXWSNUZORBABQE-UHFFFAOYSA-N
XLogP1.89
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(3-hexoxy-2-oxo-1-pyridinyl)acetic acid?
The IUPAC name of 2-(3-hexoxy-2-oxo-1-pyridinyl)acetic acid (CID 82056081) is 2-(3-hexoxy-2-oxo-1-pyridinyl)acetic acid.
What is the SMILES notation for 2-(3-hexoxy-2-oxo-1-pyridinyl)acetic acid?
The canonical SMILES for 2-(3-hexoxy-2-oxo-1-pyridinyl)acetic acid is CCCCCCOc1cccn(CC(=O)O)c1=O.
What is the InChIKey of 2-(3-hexoxy-2-oxo-1-pyridinyl)acetic acid?
The InChIKey is IXWSNUZORBABQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-2-3-4-5-9-18-11-7-6-8-14(13(11)17)10-12(15)16/h6-8H,2-5,9-10H2,1H3,(H,15,16).
What are the key properties of 2-(3-hexoxy-2-oxo-1-pyridinyl)acetic acid?
2-(3-hexoxy-2-oxo-1-pyridinyl)acetic acid has a molecular weight of 253.30 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hexoxy-2-oxo-1-pyridinyl)acetic acid is sourced from PubChem (CID 82056081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).