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

C11H17NO2 — CID 5381816

IUPACethyl (E)-2-cyano-3-ethyl-2-methylpent-3-enoate
SMILESC/C=C(\CC)C(C)(C#N)C(=O)OCC
InChIInChI=1S/C11H17NO2/c1-5-9(6-2)11(4,8-12)10(13)14-7-3/h5H,6-7H2,1-4H3/b9-5+
InChIKeyWAVPTSGBHYXWFQ-WEVVVXLNSA-N
MW195.26 g/mol
LogP2.44
Rot. Bonds4

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

ethyl (E)-2-cyano-3-ethyl-2-methylpent-3-enoate (PubChem CID 5381816) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-ethyl-2-methylpent-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-ethyl-2-methylpent-3-enoate
PubChem CID5381816
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nameethyl (E)-2-cyano-3-ethyl-2-methylpent-3-enoate
SMILESC/C=C(\CC)C(C)(C#N)C(=O)OCC
InChIInChI=1S/C11H17NO2/c1-5-9(6-2)11(4,8-12)10(13)14-7-3/h5H,6-7H2,1-4H3/b9-5+
InChIKeyWAVPTSGBHYXWFQ-WEVVVXLNSA-N
XLogP2.44
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.44
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 (E)-2-cyano-3-ethyl-2-propylpent-3-enoate
CID 5385606
ethyl (Z,2S)-2-cyano-3-ethyl-2-propylpent-3-enoate
CID 92529999
ethyl (E)-2-cyano-2,3-dimethyloct-3-enoate
CID 5381943
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
diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate
CID 101049290
ethyl 2-cyano-3-fluoro-2-hydroxy-3-methylpentanoate
CID 15648554
ethyl 2-cyano-3-cyclopentyl-2-methylpropanoate
CID 114290116
ethyl (E)-2-cyano-3-methyl-2-prop-2-enylpent-3-enoate
CID 5381973
ethyl 2-cyano-2-(ethoxymethyl)but-3-enoate
CID 175532698
ethyl 2-cyano-5-oxo-2-(3-oxopropyl)pentanoate
CID 15888401
diethyl 2-[(Z)-but-2-en-2-yl]-2-methylpropanedioate
CID 92524239

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-ethyl-2-methylpent-3-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-ethyl-2-methylpent-3-enoate (CID 5381816) is ethyl (E)-2-cyano-3-ethyl-2-methylpent-3-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-ethyl-2-methylpent-3-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-ethyl-2-methylpent-3-enoate is C/C=C(\CC)C(C)(C#N)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-cyano-3-ethyl-2-methylpent-3-enoate?
The InChIKey is WAVPTSGBHYXWFQ-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H17NO2/c1-5-9(6-2)11(4,8-12)10(13)14-7-3/h5H,6-7H2,1-4H3/b9-5+.
What are the key properties of ethyl (E)-2-cyano-3-ethyl-2-methylpent-3-enoate?
ethyl (E)-2-cyano-3-ethyl-2-methylpent-3-enoate has a molecular weight of 195.26 g/mol, XLogP of 2.44, 4 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-methylpent-3-enoate is sourced from PubChem (CID 5381816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).