ethyl (E)-2-cyano-3-methyl-2-prop-2-enylpent-3-enoate

C12H17NO2 — CID 5381973

IUPACethyl (E)-2-cyano-3-methyl-2-prop-2-enylpent-3-enoate
SMILESC=CCC(C#N)(C(=O)OCC)/C(C)=C/C
InChIInChI=1S/C12H17NO2/c1-5-8-12(9-13,10(4)6-2)11(14)15-7-3/h5-6H,1,7-8H2,2-4H3/b10-6+
InChIKeyGDDASZVCTRBTHO-UXBLZVDNSA-N
MW207.27 g/mol
LogP2.60
Rot. Bonds5

About ethyl (E)-2-cyano-3-methyl-2-prop-2-enylpent-3-enoate

ethyl (E)-2-cyano-3-methyl-2-prop-2-enylpent-3-enoate (PubChem CID 5381973) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-methyl-2-prop-2-enylpent-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-methyl-2-prop-2-enylpent-3-enoate
PubChem CID5381973
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Nameethyl (E)-2-cyano-3-methyl-2-prop-2-enylpent-3-enoate
SMILESC=CCC(C#N)(C(=O)OCC)/C(C)=C/C
InChIInChI=1S/C12H17NO2/c1-5-8-12(9-13,10(4)6-2)11(14)15-7-3/h5-6H,1,7-8H2,2-4H3/b10-6+
InChIKeyGDDASZVCTRBTHO-UXBLZVDNSA-N
XLogP2.60
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.60
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 2-ethyl-4-methyl-2-prop-2-enylpent-4-enoate
CID 91533007
ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138
ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217
diethyl 2-(1-cyanopropyl)-2-prop-2-enylpropanedioate
CID 102102771
ethyl 2-amino-2-methylpent-4-enoate
CID 10103394
ethyl 2-acetyl-2-fluoropent-4-enoate
CID 15372207
diethyl 2-[(Z)-but-2-en-2-yl]-2-methylpropanedioate
CID 92524239
7-O-ethyl 1-O-methyl (2Z,4E)-6-cyano-6-(cyanomethyl)-2,5-dimethylhepta-2,4-dienedioate
CID 13134701
1-O-tert-butyl 4-O-ethyl 2-cyano-2-prop-2-enylbutanedioate
CID 135002371
diethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate
CID 10880020

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-methyl-2-prop-2-enylpent-3-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-methyl-2-prop-2-enylpent-3-enoate (CID 5381973) is ethyl (E)-2-cyano-3-methyl-2-prop-2-enylpent-3-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-methyl-2-prop-2-enylpent-3-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-methyl-2-prop-2-enylpent-3-enoate is C=CCC(C#N)(C(=O)OCC)/C(C)=C/C.
What is the InChIKey of ethyl (E)-2-cyano-3-methyl-2-prop-2-enylpent-3-enoate?
The InChIKey is GDDASZVCTRBTHO-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H17NO2/c1-5-8-12(9-13,10(4)6-2)11(14)15-7-3/h5-6H,1,7-8H2,2-4H3/b10-6+.
What are the key properties of ethyl (E)-2-cyano-3-methyl-2-prop-2-enylpent-3-enoate?
ethyl (E)-2-cyano-3-methyl-2-prop-2-enylpent-3-enoate has a molecular weight of 207.27 g/mol, XLogP of 2.60, 5 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-methyl-2-prop-2-enylpent-3-enoate is sourced from PubChem (CID 5381973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).