diethyl 2-cyano-3-(diethoxymethyl)pentanedioate

C15H25NO6 — CID 71444558

IUPACdiethyl 2-cyano-3-(diethoxymethyl)pentanedioate
SMILESCCOC(=O)CC(C(OCC)OCC)C(C#N)C(=O)OCC
InChIInChI=1S/C15H25NO6/c1-5-19-13(17)9-11(15(21-7-3)22-8-4)12(10-16)14(18)20-6-2/h11-12,15H,5-9H2,1-4H3
InChIKeyBJLGOXBJQWWYFB-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.66
Rot. Bonds11

About diethyl 2-cyano-3-(diethoxymethyl)pentanedioate

diethyl 2-cyano-3-(diethoxymethyl)pentanedioate (PubChem CID 71444558) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is diethyl 2-cyano-3-(diethoxymethyl)pentanedioate.

Molecular Properties

Compound Namediethyl 2-cyano-3-(diethoxymethyl)pentanedioate
PubChem CID71444558
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Namediethyl 2-cyano-3-(diethoxymethyl)pentanedioate
SMILESCCOC(=O)CC(C(OCC)OCC)C(C#N)C(=O)OCC
InChIInChI=1S/C15H25NO6/c1-5-19-13(17)9-11(15(21-7-3)22-8-4)12(10-16)14(18)20-6-2/h11-12,15H,5-9H2,1-4H3
InChIKeyBJLGOXBJQWWYFB-UHFFFAOYSA-N
XLogP1.66
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 diethyl 2-cyano-3-(diethoxymethyl)pentanedioate?
The IUPAC name of diethyl 2-cyano-3-(diethoxymethyl)pentanedioate (CID 71444558) is diethyl 2-cyano-3-(diethoxymethyl)pentanedioate.
What is the SMILES notation for diethyl 2-cyano-3-(diethoxymethyl)pentanedioate?
The canonical SMILES for diethyl 2-cyano-3-(diethoxymethyl)pentanedioate is CCOC(=O)CC(C(OCC)OCC)C(C#N)C(=O)OCC.
What is the InChIKey of diethyl 2-cyano-3-(diethoxymethyl)pentanedioate?
The InChIKey is BJLGOXBJQWWYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO6/c1-5-19-13(17)9-11(15(21-7-3)22-8-4)12(10-16)14(18)20-6-2/h11-12,15H,5-9H2,1-4H3.
What are the key properties of diethyl 2-cyano-3-(diethoxymethyl)pentanedioate?
diethyl 2-cyano-3-(diethoxymethyl)pentanedioate has a molecular weight of 315.37 g/mol, XLogP of 1.66, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-cyano-3-(diethoxymethyl)pentanedioate is sourced from PubChem (CID 71444558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).