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

C13H19NO4 — CID 82056121

IUPAC2-(2-oxo-3-pentoxy-1-pyridinyl)propanoic acid
SMILESCCCCCOc1cccn(C(C)C(=O)O)c1=O
InChIInChI=1S/C13H19NO4/c1-3-4-5-9-18-11-7-6-8-14(12(11)15)10(2)13(16)17/h6-8,10H,3-5,9H2,1-2H3,(H,16,17)
InChIKeyMEVVHABNVZRBKH-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.06
Rot. Bonds7

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

2-(2-oxo-3-pentoxy-1-pyridinyl)propanoic acid (PubChem CID 82056121) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(2-oxo-3-pentoxy-1-pyridinyl)propanoic acid.

Molecular Properties

Compound Name2-(2-oxo-3-pentoxy-1-pyridinyl)propanoic acid
PubChem CID82056121
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-(2-oxo-3-pentoxy-1-pyridinyl)propanoic acid
SMILESCCCCCOc1cccn(C(C)C(=O)O)c1=O
InChIInChI=1S/C13H19NO4/c1-3-4-5-9-18-11-7-6-8-14(12(11)15)10(2)13(16)17/h6-8,10H,3-5,9H2,1-2H3,(H,16,17)
InChIKeyMEVVHABNVZRBKH-UHFFFAOYSA-N
XLogP2.06
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.06
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)propanoic acid?
The IUPAC name of 2-(2-oxo-3-pentoxy-1-pyridinyl)propanoic acid (CID 82056121) is 2-(2-oxo-3-pentoxy-1-pyridinyl)propanoic acid.
What is the SMILES notation for 2-(2-oxo-3-pentoxy-1-pyridinyl)propanoic acid?
The canonical SMILES for 2-(2-oxo-3-pentoxy-1-pyridinyl)propanoic acid is CCCCCOc1cccn(C(C)C(=O)O)c1=O.
What is the InChIKey of 2-(2-oxo-3-pentoxy-1-pyridinyl)propanoic acid?
The InChIKey is MEVVHABNVZRBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-4-5-9-18-11-7-6-8-14(12(11)15)10(2)13(16)17/h6-8,10H,3-5,9H2,1-2H3,(H,16,17).
What are the key properties of 2-(2-oxo-3-pentoxy-1-pyridinyl)propanoic acid?
2-(2-oxo-3-pentoxy-1-pyridinyl)propanoic acid has a molecular weight of 253.30 g/mol, XLogP of 2.06, 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)propanoic acid is sourced from PubChem (CID 82056121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).