5-(2-ethyl-3-pyridinyl)-2,2-dimethyl-5-oxopentanoic acid

C14H19NO3 — CID 176969003

IUPAC5-(2-ethyl-3-pyridinyl)-2,2-dimethyl-5-oxopentanoic acid
SMILESCCc1ncccc1C(=O)CCC(C)(C)C(=O)O
InChIInChI=1S/C14H19NO3/c1-4-11-10(6-5-9-15-11)12(16)7-8-14(2,3)13(17)18/h5-6,9H,4,7-8H2,1-3H3,(H,17,18)
InChIKeyUFUUQNDZLFCORO-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.72
Rot. Bonds6

About 5-(2-ethyl-3-pyridinyl)-2,2-dimethyl-5-oxopentanoic acid

5-(2-ethyl-3-pyridinyl)-2,2-dimethyl-5-oxopentanoic acid (PubChem CID 176969003) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 5-(2-ethyl-3-pyridinyl)-2,2-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-ethyl-3-pyridinyl)-2,2-dimethyl-5-oxopentanoic acid
PubChem CID176969003
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name5-(2-ethyl-3-pyridinyl)-2,2-dimethyl-5-oxopentanoic acid
SMILESCCc1ncccc1C(=O)CCC(C)(C)C(=O)O
InChIInChI=1S/C14H19NO3/c1-4-11-10(6-5-9-15-11)12(16)7-8-14(2,3)13(17)18/h5-6,9H,4,7-8H2,1-3H3,(H,17,18)
InChIKeyUFUUQNDZLFCORO-UHFFFAOYSA-N
XLogP2.72
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethyl-3-pyridinyl)-2,2-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(2-ethyl-3-pyridinyl)-2,2-dimethyl-5-oxopentanoic acid (CID 176969003) is 5-(2-ethyl-3-pyridinyl)-2,2-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-ethyl-3-pyridinyl)-2,2-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(2-ethyl-3-pyridinyl)-2,2-dimethyl-5-oxopentanoic acid is CCc1ncccc1C(=O)CCC(C)(C)C(=O)O.
What is the InChIKey of 5-(2-ethyl-3-pyridinyl)-2,2-dimethyl-5-oxopentanoic acid?
The InChIKey is UFUUQNDZLFCORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-11-10(6-5-9-15-11)12(16)7-8-14(2,3)13(17)18/h5-6,9H,4,7-8H2,1-3H3,(H,17,18).
What are the key properties of 5-(2-ethyl-3-pyridinyl)-2,2-dimethyl-5-oxopentanoic acid?
5-(2-ethyl-3-pyridinyl)-2,2-dimethyl-5-oxopentanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethyl-3-pyridinyl)-2,2-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 176969003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).