carbon dioxide;ethyl 2-methyl-2-(6-oxo-1H-pyridin-3-yl)butanoate

C13H17NO5 — CID 176538040

IUPACcarbon dioxide;ethyl 2-methyl-2-(6-oxo-1H-pyridin-3-yl)butanoate
SMILESCCOC(=O)C(C)(CC)c1ccc(=O)[nH]c1.O=C=O
InChIInChI=1S/C12H17NO3.CO2/c1-4-12(3,11(15)16-5-2)9-6-7-10(14)13-8-9;2-1-3/h6-8H,4-5H2,1-3H3,(H,13,14);
InChIKeyUMJINDYAOSCRCG-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.02
Rot. Bonds4

About carbon dioxide;ethyl 2-methyl-2-(6-oxo-1H-pyridin-3-yl)butanoate

carbon dioxide;ethyl 2-methyl-2-(6-oxo-1H-pyridin-3-yl)butanoate (PubChem CID 176538040) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is carbon dioxide;ethyl 2-methyl-2-(6-oxo-1H-pyridin-3-yl)butanoate.

Molecular Properties

Compound Namecarbon dioxide;ethyl 2-methyl-2-(6-oxo-1H-pyridin-3-yl)butanoate
PubChem CID176538040
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Namecarbon dioxide;ethyl 2-methyl-2-(6-oxo-1H-pyridin-3-yl)butanoate
SMILESCCOC(=O)C(C)(CC)c1ccc(=O)[nH]c1.O=C=O
InChIInChI=1S/C12H17NO3.CO2/c1-4-12(3,11(15)16-5-2)9-6-7-10(14)13-8-9;2-1-3/h6-8H,4-5H2,1-3H3,(H,13,14);
InChIKeyUMJINDYAOSCRCG-UHFFFAOYSA-N
XLogP1.02
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;ethyl 2-methyl-2-(6-oxo-1H-pyridin-3-yl)butanoate?
The IUPAC name of carbon dioxide;ethyl 2-methyl-2-(6-oxo-1H-pyridin-3-yl)butanoate (CID 176538040) is carbon dioxide;ethyl 2-methyl-2-(6-oxo-1H-pyridin-3-yl)butanoate.
What is the SMILES notation for carbon dioxide;ethyl 2-methyl-2-(6-oxo-1H-pyridin-3-yl)butanoate?
The canonical SMILES for carbon dioxide;ethyl 2-methyl-2-(6-oxo-1H-pyridin-3-yl)butanoate is CCOC(=O)C(C)(CC)c1ccc(=O)[nH]c1.O=C=O.
What is the InChIKey of carbon dioxide;ethyl 2-methyl-2-(6-oxo-1H-pyridin-3-yl)butanoate?
The InChIKey is UMJINDYAOSCRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3.CO2/c1-4-12(3,11(15)16-5-2)9-6-7-10(14)13-8-9;2-1-3/h6-8H,4-5H2,1-3H3,(H,13,14);.
What are the key properties of carbon dioxide;ethyl 2-methyl-2-(6-oxo-1H-pyridin-3-yl)butanoate?
carbon dioxide;ethyl 2-methyl-2-(6-oxo-1H-pyridin-3-yl)butanoate has a molecular weight of 267.28 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;ethyl 2-methyl-2-(6-oxo-1H-pyridin-3-yl)butanoate is sourced from PubChem (CID 176538040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).