diethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)pent-2-enedioate

C13H20N2O4 — CID 23247523

IUPACdiethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)pent-2-enedioate
SMILESCCOC(=O)/C=C/C(C(=O)OCC)=C1/NCCN1C
InChIInChI=1S/C13H20N2O4/c1-4-18-11(16)7-6-10(13(17)19-5-2)12-14-8-9-15(12)3/h6-7,14H,4-5,8-9H2,1-3H3/b7-6+,12-10+
InChIKeyJKRRHGIFSSPRDY-AOQSKOSGSA-N
MW268.31 g/mol
LogP0.42
Rot. Bonds5

About diethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)pent-2-enedioate

diethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)pent-2-enedioate (PubChem CID 23247523) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is diethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)pent-2-enedioate.

Molecular Properties

Compound Namediethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)pent-2-enedioate
PubChem CID23247523
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Namediethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)pent-2-enedioate
SMILESCCOC(=O)/C=C/C(C(=O)OCC)=C1/NCCN1C
InChIInChI=1S/C13H20N2O4/c1-4-18-11(16)7-6-10(13(17)19-5-2)12-14-8-9-15(12)3/h6-7,14H,4-5,8-9H2,1-3H3/b7-6+,12-10+
InChIKeyJKRRHGIFSSPRDY-AOQSKOSGSA-N
XLogP0.42
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)pent-2-enedioate?
The IUPAC name of diethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)pent-2-enedioate (CID 23247523) is diethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)pent-2-enedioate.
What is the SMILES notation for diethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)pent-2-enedioate?
The canonical SMILES for diethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)pent-2-enedioate is CCOC(=O)/C=C/C(C(=O)OCC)=C1/NCCN1C.
What is the InChIKey of diethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)pent-2-enedioate?
The InChIKey is JKRRHGIFSSPRDY-AOQSKOSGSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-4-18-11(16)7-6-10(13(17)19-5-2)12-14-8-9-15(12)3/h6-7,14H,4-5,8-9H2,1-3H3/b7-6+,12-10+.
What are the key properties of diethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)pent-2-enedioate?
diethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)pent-2-enedioate has a molecular weight of 268.31 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)pent-2-enedioate is sourced from PubChem (CID 23247523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).