diethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate

C13H21NO4 — CID 164678904

IUPACdiethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate
SMILESCCOC(=O)/C=C(/C=C(\C)N(C)C)C(=O)OCC
InChIInChI=1S/C13H21NO4/c1-6-17-12(15)9-11(13(16)18-7-2)8-10(3)14(4)5/h8-9H,6-7H2,1-5H3/b10-8+,11-9-
InChIKeyIXTDVNPIHUQILP-GOOGBFEESA-N
MW255.31 g/mol
LogP1.50
Rot. Bonds6

About diethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate

diethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate (PubChem CID 164678904) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is diethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate
PubChem CID164678904
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namediethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate
SMILESCCOC(=O)/C=C(/C=C(\C)N(C)C)C(=O)OCC
InChIInChI=1S/C13H21NO4/c1-6-17-12(15)9-11(13(16)18-7-2)8-10(3)14(4)5/h8-9H,6-7H2,1-5H3/b10-8+,11-9-
InChIKeyIXTDVNPIHUQILP-GOOGBFEESA-N
XLogP1.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate?
The IUPAC name of diethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate (CID 164678904) is diethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate?
The canonical SMILES for diethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate is CCOC(=O)/C=C(/C=C(\C)N(C)C)C(=O)OCC.
What is the InChIKey of diethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate?
The InChIKey is IXTDVNPIHUQILP-GOOGBFEESA-N. The full InChI is InChI=1S/C13H21NO4/c1-6-17-12(15)9-11(13(16)18-7-2)8-10(3)14(4)5/h8-9H,6-7H2,1-5H3/b10-8+,11-9-.
What are the key properties of diethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate?
diethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate has a molecular weight of 255.31 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate is sourced from PubChem (CID 164678904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).