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

C12H17NO4 — CID 82056080

IUPAC2-(2-oxo-3-pentoxy-1-pyridinyl)acetic acid
SMILESCCCCCOc1cccn(CC(=O)O)c1=O
InChIInChI=1S/C12H17NO4/c1-2-3-4-8-17-10-6-5-7-13(12(10)16)9-11(14)15/h5-7H,2-4,8-9H2,1H3,(H,14,15)
InChIKeyMBLOXLUNQZEJKF-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.50
Rot. Bonds7

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

2-(2-oxo-3-pentoxy-1-pyridinyl)acetic acid (PubChem CID 82056080) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-(2-oxo-3-pentoxy-1-pyridinyl)acetic acid.

Molecular Properties

Compound Name2-(2-oxo-3-pentoxy-1-pyridinyl)acetic acid
PubChem CID82056080
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-(2-oxo-3-pentoxy-1-pyridinyl)acetic acid
SMILESCCCCCOc1cccn(CC(=O)O)c1=O
InChIInChI=1S/C12H17NO4/c1-2-3-4-8-17-10-6-5-7-13(12(10)16)9-11(14)15/h5-7H,2-4,8-9H2,1H3,(H,14,15)
InChIKeyMBLOXLUNQZEJKF-UHFFFAOYSA-N
XLogP1.50
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.50
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-(2-oxo-3-pentoxy-1-pyridinyl)acetic acid?
The IUPAC name of 2-(2-oxo-3-pentoxy-1-pyridinyl)acetic acid (CID 82056080) is 2-(2-oxo-3-pentoxy-1-pyridinyl)acetic acid.
What is the SMILES notation for 2-(2-oxo-3-pentoxy-1-pyridinyl)acetic acid?
The canonical SMILES for 2-(2-oxo-3-pentoxy-1-pyridinyl)acetic acid is CCCCCOc1cccn(CC(=O)O)c1=O.
What is the InChIKey of 2-(2-oxo-3-pentoxy-1-pyridinyl)acetic acid?
The InChIKey is MBLOXLUNQZEJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-2-3-4-8-17-10-6-5-7-13(12(10)16)9-11(14)15/h5-7H,2-4,8-9H2,1H3,(H,14,15).
What are the key properties of 2-(2-oxo-3-pentoxy-1-pyridinyl)acetic acid?
2-(2-oxo-3-pentoxy-1-pyridinyl)acetic acid has a molecular weight of 239.27 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-3-pentoxy-1-pyridinyl)acetic acid is sourced from PubChem (CID 82056080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).