diethyl 2-[(E)-2-cyanobut-2-enyl]-2-[(E)-3-cyanobut-2-enyl]propanedioate

C17H22N2O4 — CID 72723264

IUPACdiethyl 2-[(E)-2-cyanobut-2-enyl]-2-[(E)-3-cyanobut-2-enyl]propanedioate
SMILESC/C=C(/C#N)CC(C/C=C(\C)C#N)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H22N2O4/c1-5-14(12-19)10-17(15(20)22-6-2,16(21)23-7-3)9-8-13(4)11-18/h5,8H,6-7,9-10H2,1-4H3/b13-8+,14-5+
InChIKeySANQWGRUMFIMAB-VRWHKRSSSA-N
MW318.37 g/mol
LogP2.82
Rot. Bonds8

About diethyl 2-[(E)-2-cyanobut-2-enyl]-2-[(E)-3-cyanobut-2-enyl]propanedioate

diethyl 2-[(E)-2-cyanobut-2-enyl]-2-[(E)-3-cyanobut-2-enyl]propanedioate (PubChem CID 72723264) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is diethyl 2-[(E)-2-cyanobut-2-enyl]-2-[(E)-3-cyanobut-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-2-cyanobut-2-enyl]-2-[(E)-3-cyanobut-2-enyl]propanedioate
PubChem CID72723264
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namediethyl 2-[(E)-2-cyanobut-2-enyl]-2-[(E)-3-cyanobut-2-enyl]propanedioate
SMILESC/C=C(/C#N)CC(C/C=C(\C)C#N)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H22N2O4/c1-5-14(12-19)10-17(15(20)22-6-2,16(21)23-7-3)9-8-13(4)11-18/h5,8H,6-7,9-10H2,1-4H3/b13-8+,14-5+
InChIKeySANQWGRUMFIMAB-VRWHKRSSSA-N
XLogP2.82
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze diethyl 2-[(E)-2-cyanobut-2-enyl]-2-[(E)-3-cyanobut-2-enyl]propanedioate with MolForge

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Related Compounds

CID 162397637
CID 162397637
2-ethoxycarbonyl-2-ethyl-5-methylhex-4-enoic acid
CID 88520456
ethyl (E)-3-cyanobut-2-enoate
CID 5355913
ethyl (E)-2-cyano-3-methyl-2-prop-2-enylpent-3-enoate
CID 5381973
diethyl 2-but-2-ynyl-2-(3,3-difluoroprop-2-enyl)propanedioate
CID 102055412
ethyl 2-acetyl-4-oxo-2-(2-oxopropyl)pentanoate
CID 13025253
ethyl (E)-2-cyano-3-methylpent-2-enoate
CID 3034577
(Z)-2-methylpent-2-enenitrile
CID 5352199
ethyl 2,2-bis[(4-cyanophenyl)methyl]-3-oxobutanoate
CID 69408236
2,2-bis(2-cyanoethyl)propanedioic acid;diethyl 2,2-bis(2-cyanoethyl)propanedioate
CID 87552469
ethyl 2-(dicyanomethylideneamino)oxy-2-methylpropanoate
CID 19812269
(E)-2-ethoxycarbonyl-2-ethylhex-4-enoic acid
CID 103974452

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-2-cyanobut-2-enyl]-2-[(E)-3-cyanobut-2-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E)-2-cyanobut-2-enyl]-2-[(E)-3-cyanobut-2-enyl]propanedioate (CID 72723264) is diethyl 2-[(E)-2-cyanobut-2-enyl]-2-[(E)-3-cyanobut-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-2-cyanobut-2-enyl]-2-[(E)-3-cyanobut-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-2-cyanobut-2-enyl]-2-[(E)-3-cyanobut-2-enyl]propanedioate is C/C=C(/C#N)CC(C/C=C(\C)C#N)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-2-cyanobut-2-enyl]-2-[(E)-3-cyanobut-2-enyl]propanedioate?
The InChIKey is SANQWGRUMFIMAB-VRWHKRSSSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-5-14(12-19)10-17(15(20)22-6-2,16(21)23-7-3)9-8-13(4)11-18/h5,8H,6-7,9-10H2,1-4H3/b13-8+,14-5+.
What are the key properties of diethyl 2-[(E)-2-cyanobut-2-enyl]-2-[(E)-3-cyanobut-2-enyl]propanedioate?
diethyl 2-[(E)-2-cyanobut-2-enyl]-2-[(E)-3-cyanobut-2-enyl]propanedioate has a molecular weight of 318.37 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-2-cyanobut-2-enyl]-2-[(E)-3-cyanobut-2-enyl]propanedioate is sourced from PubChem (CID 72723264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).