ethyl (E)-2-cyano-3-ethyl-2-propylpent-3-enoate

C13H21NO2 — CID 5385606

IUPACethyl (E)-2-cyano-3-ethyl-2-propylpent-3-enoate
SMILESC/C=C(\CC)C(C#N)(CCC)C(=O)OCC
InChIInChI=1S/C13H21NO2/c1-5-9-13(10-14,11(6-2)7-3)12(15)16-8-4/h6H,5,7-9H2,1-4H3/b11-6+
InChIKeyPMDFEEYNTHMXOH-IZZDOVSWSA-N
MW223.32 g/mol
LogP3.22
Rot. Bonds6

About ethyl (E)-2-cyano-3-ethyl-2-propylpent-3-enoate

ethyl (E)-2-cyano-3-ethyl-2-propylpent-3-enoate (PubChem CID 5385606) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-ethyl-2-propylpent-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-ethyl-2-propylpent-3-enoate
PubChem CID5385606
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethyl (E)-2-cyano-3-ethyl-2-propylpent-3-enoate
SMILESC/C=C(\CC)C(C#N)(CCC)C(=O)OCC
InChIInChI=1S/C13H21NO2/c1-5-9-13(10-14,11(6-2)7-3)12(15)16-8-4/h6H,5,7-9H2,1-4H3/b11-6+
InChIKeyPMDFEEYNTHMXOH-IZZDOVSWSA-N
XLogP3.22
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z,2S)-2-cyano-3-ethyl-2-propylpent-3-enoate
CID 92529999
ethyl (2S,5S)-5-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate
CID 10567388
triethyl (2E,9E)-4-cyano-3-ethyl-11-methyldodeca-2,9-diene-3,7,7-tricarboxylate
CID 10694817
ethyl (E)-2-cyano-3-ethyl-2-methylpent-3-enoate
CID 5381816
ethyl (E)-2-cyano-3-methyl-2-prop-2-enylpent-3-enoate
CID 5381973
2-[(Z)-pent-2-en-3-yl]-2-propylpropanedinitrile
CID 92524210
diethyl 2-cyano-3-ethyl-2-propan-2-ylbutanedioate
CID 87203866
ethyl 2-cyano-5-oxo-2-(3-oxopropyl)pentanoate
CID 15888401
diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate
CID 101049290
ethyl (2R)-2-cyano-2-fluorodecanoate
CID 125471254
ethyl 2-bromo-2-cyanooctanoate
CID 154102932
ethyl 2-fluoro-2-methylpentanoate
CID 157367290

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-ethyl-2-propylpent-3-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-ethyl-2-propylpent-3-enoate (CID 5385606) is ethyl (E)-2-cyano-3-ethyl-2-propylpent-3-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-ethyl-2-propylpent-3-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-ethyl-2-propylpent-3-enoate is C/C=C(\CC)C(C#N)(CCC)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-cyano-3-ethyl-2-propylpent-3-enoate?
The InChIKey is PMDFEEYNTHMXOH-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-9-13(10-14,11(6-2)7-3)12(15)16-8-4/h6H,5,7-9H2,1-4H3/b11-6+.
What are the key properties of ethyl (E)-2-cyano-3-ethyl-2-propylpent-3-enoate?
ethyl (E)-2-cyano-3-ethyl-2-propylpent-3-enoate has a molecular weight of 223.32 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-ethyl-2-propylpent-3-enoate is sourced from PubChem (CID 5385606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).