ethyl 2-cyano-5-oxo-2-(3-oxobutyl)hexanoate

C13H19NO4 — CID 643177

IUPACethyl 2-cyano-5-oxo-2-(3-oxobutyl)hexanoate
SMILESCCOC(=O)C(C#N)(CCC(C)=O)CCC(C)=O
InChIInChI=1S/C13H19NO4/c1-4-18-12(17)13(9-14,7-5-10(2)15)8-6-11(3)16/h4-8H2,1-3H3
InChIKeyDNKMXMAAIHBWEW-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.80
Rot. Bonds8

About ethyl 2-cyano-5-oxo-2-(3-oxobutyl)hexanoate

ethyl 2-cyano-5-oxo-2-(3-oxobutyl)hexanoate (PubChem CID 643177) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 2-cyano-5-oxo-2-(3-oxobutyl)hexanoate.

Molecular Properties

Compound Nameethyl 2-cyano-5-oxo-2-(3-oxobutyl)hexanoate
PubChem CID643177
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nameethyl 2-cyano-5-oxo-2-(3-oxobutyl)hexanoate
SMILESCCOC(=O)C(C#N)(CCC(C)=O)CCC(C)=O
InChIInChI=1S/C13H19NO4/c1-4-18-12(17)13(9-14,7-5-10(2)15)8-6-11(3)16/h4-8H2,1-3H3
InChIKeyDNKMXMAAIHBWEW-UHFFFAOYSA-N
XLogP1.80
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-cyano-5-oxo-2-(3-oxobutyl)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-5-oxo-2-(3-oxobutyl)hexanoate?
The IUPAC name of ethyl 2-cyano-5-oxo-2-(3-oxobutyl)hexanoate (CID 643177) is ethyl 2-cyano-5-oxo-2-(3-oxobutyl)hexanoate.
What is the SMILES notation for ethyl 2-cyano-5-oxo-2-(3-oxobutyl)hexanoate?
The canonical SMILES for ethyl 2-cyano-5-oxo-2-(3-oxobutyl)hexanoate is CCOC(=O)C(C#N)(CCC(C)=O)CCC(C)=O.
What is the InChIKey of ethyl 2-cyano-5-oxo-2-(3-oxobutyl)hexanoate?
The InChIKey is DNKMXMAAIHBWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-18-12(17)13(9-14,7-5-10(2)15)8-6-11(3)16/h4-8H2,1-3H3.
What are the key properties of ethyl 2-cyano-5-oxo-2-(3-oxobutyl)hexanoate?
ethyl 2-cyano-5-oxo-2-(3-oxobutyl)hexanoate has a molecular weight of 253.30 g/mol, XLogP of 1.80, 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-oxobutyl)hexanoate is sourced from PubChem (CID 643177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).