ethyl 2-cyano-5,5-diethoxypentanoate

C12H21NO4 — CID 14506191

IUPACethyl 2-cyano-5,5-diethoxypentanoate
SMILESCCOC(=O)C(C#N)CCC(OCC)OCC
InChIInChI=1S/C12H21NO4/c1-4-15-11(16-5-2)8-7-10(9-13)12(14)17-6-3/h10-11H,4-8H2,1-3H3
InChIKeyGSQNIBMCDHNVDX-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.87
Rot. Bonds9

About ethyl 2-cyano-5,5-diethoxypentanoate

ethyl 2-cyano-5,5-diethoxypentanoate (PubChem CID 14506191) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is ethyl 2-cyano-5,5-diethoxypentanoate.

Molecular Properties

Compound Nameethyl 2-cyano-5,5-diethoxypentanoate
PubChem CID14506191
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nameethyl 2-cyano-5,5-diethoxypentanoate
SMILESCCOC(=O)C(C#N)CCC(OCC)OCC
InChIInChI=1S/C12H21NO4/c1-4-15-11(16-5-2)8-7-10(9-13)12(14)17-6-3/h10-11H,4-8H2,1-3H3
InChIKeyGSQNIBMCDHNVDX-UHFFFAOYSA-N
XLogP1.87
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-5,5-diethoxypentanoate?
The IUPAC name of ethyl 2-cyano-5,5-diethoxypentanoate (CID 14506191) is ethyl 2-cyano-5,5-diethoxypentanoate.
What is the SMILES notation for ethyl 2-cyano-5,5-diethoxypentanoate?
The canonical SMILES for ethyl 2-cyano-5,5-diethoxypentanoate is CCOC(=O)C(C#N)CCC(OCC)OCC.
What is the InChIKey of ethyl 2-cyano-5,5-diethoxypentanoate?
The InChIKey is GSQNIBMCDHNVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-4-15-11(16-5-2)8-7-10(9-13)12(14)17-6-3/h10-11H,4-8H2,1-3H3.
What are the key properties of ethyl 2-cyano-5,5-diethoxypentanoate?
ethyl 2-cyano-5,5-diethoxypentanoate has a molecular weight of 243.30 g/mol, XLogP of 1.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-5,5-diethoxypentanoate is sourced from PubChem (CID 14506191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).