3-(1-butyl-6-tert-butyl-2-oxo-3-pyridinyl)propanoic acid

C16H25NO3 — CID 82523689

IUPAC3-(1-butyl-6-tert-butyl-2-oxo-3-pyridinyl)propanoic acid
SMILESCCCCn1c(C(C)(C)C)ccc(CCC(=O)O)c1=O
InChIInChI=1S/C16H25NO3/c1-5-6-11-17-13(16(2,3)4)9-7-12(15(17)20)8-10-14(18)19/h7,9H,5-6,8,10-11H2,1-4H3,(H,18,19)
InChIKeyBYPFLDYIMFVGED-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.96
Rot. Bonds6

About 3-(1-butyl-6-tert-butyl-2-oxo-3-pyridinyl)propanoic acid

3-(1-butyl-6-tert-butyl-2-oxo-3-pyridinyl)propanoic acid (PubChem CID 82523689) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-(1-butyl-6-tert-butyl-2-oxo-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-(1-butyl-6-tert-butyl-2-oxo-3-pyridinyl)propanoic acid
PubChem CID82523689
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-(1-butyl-6-tert-butyl-2-oxo-3-pyridinyl)propanoic acid
SMILESCCCCn1c(C(C)(C)C)ccc(CCC(=O)O)c1=O
InChIInChI=1S/C16H25NO3/c1-5-6-11-17-13(16(2,3)4)9-7-12(15(17)20)8-10-14(18)19/h7,9H,5-6,8,10-11H2,1-4H3,(H,18,19)
InChIKeyBYPFLDYIMFVGED-UHFFFAOYSA-N
XLogP2.96
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-butyl-6-tert-butyl-2-oxo-3-pyridinyl)propanoic acid?
The IUPAC name of 3-(1-butyl-6-tert-butyl-2-oxo-3-pyridinyl)propanoic acid (CID 82523689) is 3-(1-butyl-6-tert-butyl-2-oxo-3-pyridinyl)propanoic acid.
What is the SMILES notation for 3-(1-butyl-6-tert-butyl-2-oxo-3-pyridinyl)propanoic acid?
The canonical SMILES for 3-(1-butyl-6-tert-butyl-2-oxo-3-pyridinyl)propanoic acid is CCCCn1c(C(C)(C)C)ccc(CCC(=O)O)c1=O.
What is the InChIKey of 3-(1-butyl-6-tert-butyl-2-oxo-3-pyridinyl)propanoic acid?
The InChIKey is BYPFLDYIMFVGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-5-6-11-17-13(16(2,3)4)9-7-12(15(17)20)8-10-14(18)19/h7,9H,5-6,8,10-11H2,1-4H3,(H,18,19).
What are the key properties of 3-(1-butyl-6-tert-butyl-2-oxo-3-pyridinyl)propanoic acid?
3-(1-butyl-6-tert-butyl-2-oxo-3-pyridinyl)propanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butyl-6-tert-butyl-2-oxo-3-pyridinyl)propanoic acid is sourced from PubChem (CID 82523689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).