diethyl (Z)-3-cyanopent-2-enedioate

C20H26N2O8 — CID 54607210

IUPACdiethyl (Z)-3-cyanopent-2-enedioate
SMILESCCOC(=O)/C=C(\C#N)CC(=O)OCC.CCOC(=O)/C=C(\C#N)CC(=O)OCC
InChIInChI=1S/2C10H13NO4/c2*1-3-14-9(12)5-8(7-11)6-10(13)15-4-2/h2*5H,3-4,6H2,1-2H3/b2*8-5-
InChIKeyMRRADDMOVNRLAG-VKNAHIEFSA-N
MW422.43 g/mol
LogP1.91
Rot. Bonds10

About diethyl (Z)-3-cyanopent-2-enedioate

diethyl (Z)-3-cyanopent-2-enedioate (PubChem CID 54607210) has the molecular formula C20H26N2O8 and a molecular weight of 422.43 g/mol. Its IUPAC name is diethyl (Z)-3-cyanopent-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-3-cyanopent-2-enedioate
PubChem CID54607210
Molecular FormulaC20H26N2O8
Molecular Weight422.43 g/mol
Exact Mass422.17
IUPAC Namediethyl (Z)-3-cyanopent-2-enedioate
SMILESCCOC(=O)/C=C(\C#N)CC(=O)OCC.CCOC(=O)/C=C(\C#N)CC(=O)OCC
InChIInChI=1S/2C10H13NO4/c2*1-3-14-9(12)5-8(7-11)6-10(13)15-4-2/h2*5H,3-4,6H2,1-2H3/b2*8-5-
InChIKeyMRRADDMOVNRLAG-VKNAHIEFSA-N
XLogP1.91
TPSA152.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_E(1)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-3-cyanopent-2-enedioate?
The IUPAC name of diethyl (Z)-3-cyanopent-2-enedioate (CID 54607210) is diethyl (Z)-3-cyanopent-2-enedioate.
What is the SMILES notation for diethyl (Z)-3-cyanopent-2-enedioate?
The canonical SMILES for diethyl (Z)-3-cyanopent-2-enedioate is CCOC(=O)/C=C(\C#N)CC(=O)OCC.CCOC(=O)/C=C(\C#N)CC(=O)OCC.
What is the InChIKey of diethyl (Z)-3-cyanopent-2-enedioate?
The InChIKey is MRRADDMOVNRLAG-VKNAHIEFSA-N. The full InChI is InChI=1S/2C10H13NO4/c2*1-3-14-9(12)5-8(7-11)6-10(13)15-4-2/h2*5H,3-4,6H2,1-2H3/b2*8-5-.
What are the key properties of diethyl (Z)-3-cyanopent-2-enedioate?
diethyl (Z)-3-cyanopent-2-enedioate has a molecular weight of 422.43 g/mol, XLogP of 1.91, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-3-cyanopent-2-enedioate is sourced from PubChem (CID 54607210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).