3-(3,3-diethyl-2,4-dioxo-1-pyridinyl)propanoic acid

C12H17NO4 — CID 12833124

IUPAC3-(3,3-diethyl-2,4-dioxo-1-pyridinyl)propanoic acid
SMILESCCC1(CC)C(=O)C=CN(CCC(=O)O)C1=O
InChIInChI=1S/C12H17NO4/c1-3-12(4-2)9(14)5-7-13(11(12)17)8-6-10(15)16/h5,7H,3-4,6,8H2,1-2H3,(H,15,16)
InChIKeyBXFVYOPCYQQRJC-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.19
Rot. Bonds5

About 3-(3,3-diethyl-2,4-dioxo-1-pyridinyl)propanoic acid

3-(3,3-diethyl-2,4-dioxo-1-pyridinyl)propanoic acid (PubChem CID 12833124) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-(3,3-diethyl-2,4-dioxo-1-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-(3,3-diethyl-2,4-dioxo-1-pyridinyl)propanoic acid
PubChem CID12833124
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-(3,3-diethyl-2,4-dioxo-1-pyridinyl)propanoic acid
SMILESCCC1(CC)C(=O)C=CN(CCC(=O)O)C1=O
InChIInChI=1S/C12H17NO4/c1-3-12(4-2)9(14)5-7-13(11(12)17)8-6-10(15)16/h5,7H,3-4,6,8H2,1-2H3,(H,15,16)
InChIKeyBXFVYOPCYQQRJC-UHFFFAOYSA-N
XLogP1.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-diethyl-2,4-dioxo-1-pyridinyl)propanoic acid?
The IUPAC name of 3-(3,3-diethyl-2,4-dioxo-1-pyridinyl)propanoic acid (CID 12833124) is 3-(3,3-diethyl-2,4-dioxo-1-pyridinyl)propanoic acid.
What is the SMILES notation for 3-(3,3-diethyl-2,4-dioxo-1-pyridinyl)propanoic acid?
The canonical SMILES for 3-(3,3-diethyl-2,4-dioxo-1-pyridinyl)propanoic acid is CCC1(CC)C(=O)C=CN(CCC(=O)O)C1=O.
What is the InChIKey of 3-(3,3-diethyl-2,4-dioxo-1-pyridinyl)propanoic acid?
The InChIKey is BXFVYOPCYQQRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-12(4-2)9(14)5-7-13(11(12)17)8-6-10(15)16/h5,7H,3-4,6,8H2,1-2H3,(H,15,16).
What are the key properties of 3-(3,3-diethyl-2,4-dioxo-1-pyridinyl)propanoic acid?
3-(3,3-diethyl-2,4-dioxo-1-pyridinyl)propanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-diethyl-2,4-dioxo-1-pyridinyl)propanoic acid is sourced from PubChem (CID 12833124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).