ethyl 3-cyano-4-oxopentanoate

C8H11NO3 — CID 166446729

IUPACethyl 3-cyano-4-oxopentanoate
SMILESCCOC(=O)CC(C#N)C(C)=O
InChIInChI=1S/C8H11NO3/c1-3-12-8(11)4-7(5-9)6(2)10/h7H,3-4H2,1-2H3
InChIKeyXTDIBZAIHZFWAS-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.67
Rot. Bonds4

About ethyl 3-cyano-4-oxopentanoate

ethyl 3-cyano-4-oxopentanoate (PubChem CID 166446729) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is ethyl 3-cyano-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 3-cyano-4-oxopentanoate
PubChem CID166446729
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Nameethyl 3-cyano-4-oxopentanoate
SMILESCCOC(=O)CC(C#N)C(C)=O
InChIInChI=1S/C8H11NO3/c1-3-12-8(11)4-7(5-9)6(2)10/h7H,3-4H2,1-2H3
InChIKeyXTDIBZAIHZFWAS-UHFFFAOYSA-N
XLogP0.67
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

diethyl (2R)-2-cyanopentanedioate
CID 51381364
diethyl 2,4-dicyanopentanedioate
CID 15932776
diethyl 2-(dicyanomethyl)butanedioate
CID 11195758
ethyl (3R)-3-cyanohexanoate
CID 129391759
ethyl (3R)-3-methyl-4-oxopentanoate
CID 14870757
1-cyano-3-ethoxy-3-oxopropane-1-sulfonic acid
CID 53248160
ethyl 2-cyano-5,5-dimethyl-4-oxohexanoate
CID 71381846
ethyl (3R)-4-cyano-3-hydroxybutanoate
CID 2733879
diethyl 4-cyanoheptanedioate
CID 14911872
potassium 2-cyano-3-ethoxy-3-oxopropan-1-olate
CID 21019425
ethyl 2-(azanylidyne(113C)methyl)acetate
CID 71316554
ethyl 2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoate
CID 10706129

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-4-oxopentanoate?
The IUPAC name of ethyl 3-cyano-4-oxopentanoate (CID 166446729) is ethyl 3-cyano-4-oxopentanoate.
What is the SMILES notation for ethyl 3-cyano-4-oxopentanoate?
The canonical SMILES for ethyl 3-cyano-4-oxopentanoate is CCOC(=O)CC(C#N)C(C)=O.
What is the InChIKey of ethyl 3-cyano-4-oxopentanoate?
The InChIKey is XTDIBZAIHZFWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-3-12-8(11)4-7(5-9)6(2)10/h7H,3-4H2,1-2H3.
What are the key properties of ethyl 3-cyano-4-oxopentanoate?
ethyl 3-cyano-4-oxopentanoate has a molecular weight of 169.18 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-4-oxopentanoate is sourced from PubChem (CID 166446729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).