ethyl 2-cyano-5-oxopentanoate

C8H11NO3 — CID 15888400

IUPACethyl 2-cyano-5-oxopentanoate
SMILESCCOC(=O)C(C#N)CCC=O
InChIInChI=1S/C8H11NO3/c1-2-12-8(11)7(6-9)4-3-5-10/h5,7H,2-4H2,1H3
InChIKeyYAGAPBQXKJLEPI-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.67
Rot. Bonds5

About ethyl 2-cyano-5-oxopentanoate

ethyl 2-cyano-5-oxopentanoate (PubChem CID 15888400) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is ethyl 2-cyano-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-cyano-5-oxopentanoate
PubChem CID15888400
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Nameethyl 2-cyano-5-oxopentanoate
SMILESCCOC(=O)C(C#N)CCC=O
InChIInChI=1S/C8H11NO3/c1-2-12-8(11)7(6-9)4-3-5-10/h5,7H,2-4H2,1H3
InChIKeyYAGAPBQXKJLEPI-UHFFFAOYSA-N
XLogP0.67
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-5-oxopentanoate?
The IUPAC name of ethyl 2-cyano-5-oxopentanoate (CID 15888400) is ethyl 2-cyano-5-oxopentanoate.
What is the SMILES notation for ethyl 2-cyano-5-oxopentanoate?
The canonical SMILES for ethyl 2-cyano-5-oxopentanoate is CCOC(=O)C(C#N)CCC=O.
What is the InChIKey of ethyl 2-cyano-5-oxopentanoate?
The InChIKey is YAGAPBQXKJLEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-2-12-8(11)7(6-9)4-3-5-10/h5,7H,2-4H2,1H3.
What are the key properties of ethyl 2-cyano-5-oxopentanoate?
ethyl 2-cyano-5-oxopentanoate has a molecular weight of 169.18 g/mol, XLogP of 0.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-5-oxopentanoate is sourced from PubChem (CID 15888400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).