ethyl 2-cyano-5-oxo-2-(3-oxopropyl)pentanoate

C11H15NO4 — CID 15888401

IUPACethyl 2-cyano-5-oxo-2-(3-oxopropyl)pentanoate
SMILESCCOC(=O)C(C#N)(CCC=O)CCC=O
InChIInChI=1S/C11H15NO4/c1-2-16-10(15)11(9-12,5-3-7-13)6-4-8-14/h7-8H,2-6H2,1H3
InChIKeyWRNFBCOVIRNUJY-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.02
Rot. Bonds8

About ethyl 2-cyano-5-oxo-2-(3-oxopropyl)pentanoate

ethyl 2-cyano-5-oxo-2-(3-oxopropyl)pentanoate (PubChem CID 15888401) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is ethyl 2-cyano-5-oxo-2-(3-oxopropyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-cyano-5-oxo-2-(3-oxopropyl)pentanoate
PubChem CID15888401
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Nameethyl 2-cyano-5-oxo-2-(3-oxopropyl)pentanoate
SMILESCCOC(=O)C(C#N)(CCC=O)CCC=O
InChIInChI=1S/C11H15NO4/c1-2-16-10(15)11(9-12,5-3-7-13)6-4-8-14/h7-8H,2-6H2,1H3
InChIKeyWRNFBCOVIRNUJY-UHFFFAOYSA-N
XLogP1.02
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 71477709
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diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate
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4-O-ethyl 1-O-prop-2-enyl 2-cyano-2-(2-methylpropyl)butanedioate
CID 87429802
diethyl 2-chloro-2-formylpropanedioate
CID 13315764
ethyl 2-cyano-5-oxopentanoate
CID 15888400
diethyl 2-(4-oxobutyl)-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 10063153
ethyl 2-cyano-3-(3,5-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]propanoate
CID 24747148
ethyl (Z,2S)-2-cyano-3-ethyl-2-propylpent-3-enoate
CID 92529999
ethyl (E)-2-cyano-3-ethyl-2-propylpent-3-enoate
CID 5385606
2-cyano-2-ethylbutanamide
CID 29227
diethyl 2-but-3-enyl-2-propan-2-ylpropanedioate
CID 113360268

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-5-oxo-2-(3-oxopropyl)pentanoate?
The IUPAC name of ethyl 2-cyano-5-oxo-2-(3-oxopropyl)pentanoate (CID 15888401) is ethyl 2-cyano-5-oxo-2-(3-oxopropyl)pentanoate.
What is the SMILES notation for ethyl 2-cyano-5-oxo-2-(3-oxopropyl)pentanoate?
The canonical SMILES for ethyl 2-cyano-5-oxo-2-(3-oxopropyl)pentanoate is CCOC(=O)C(C#N)(CCC=O)CCC=O.
What is the InChIKey of ethyl 2-cyano-5-oxo-2-(3-oxopropyl)pentanoate?
The InChIKey is WRNFBCOVIRNUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-2-16-10(15)11(9-12,5-3-7-13)6-4-8-14/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 2-cyano-5-oxo-2-(3-oxopropyl)pentanoate?
ethyl 2-cyano-5-oxo-2-(3-oxopropyl)pentanoate has a molecular weight of 225.24 g/mol, XLogP of 1.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-5-oxo-2-(3-oxopropyl)pentanoate is sourced from PubChem (CID 15888401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).