bis[2-(diethylamino)ethyl] (E)-but-2-enedioate

C16H30N2O4 — CID 91698957

IUPACbis[2-(diethylamino)ethyl] (E)-but-2-enedioate
SMILESCCN(CC)CCOC(=O)/C=C/C(=O)OCCN(CC)CC
InChIInChI=1S/C16H30N2O4/c1-5-17(6-2)11-13-21-15(19)9-10-16(20)22-14-12-18(7-3)8-4/h9-10H,5-8,11-14H2,1-4H3/b10-9+
InChIKeyIZQGCKAQEBDZIF-MDZDMXLPSA-N
MW314.43 g/mol
LogP1.31
Rot. Bonds12

About bis[2-(diethylamino)ethyl] (E)-but-2-enedioate

bis[2-(diethylamino)ethyl] (E)-but-2-enedioate (PubChem CID 91698957) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is bis[2-(diethylamino)ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[2-(diethylamino)ethyl] (E)-but-2-enedioate
PubChem CID91698957
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Namebis[2-(diethylamino)ethyl] (E)-but-2-enedioate
SMILESCCN(CC)CCOC(=O)/C=C/C(=O)OCCN(CC)CC
InChIInChI=1S/C16H30N2O4/c1-5-17(6-2)11-13-21-15(19)9-10-16(20)22-14-12-18(7-3)8-4/h9-10H,5-8,11-14H2,1-4H3/b10-9+
InChIKeyIZQGCKAQEBDZIF-MDZDMXLPSA-N
XLogP1.31
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.31
H-Bond Donors ≤ 50
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 bis[2-(diethylamino)ethyl] (E)-but-2-enedioate?
The IUPAC name of bis[2-(diethylamino)ethyl] (E)-but-2-enedioate (CID 91698957) is bis[2-(diethylamino)ethyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[2-(diethylamino)ethyl] (E)-but-2-enedioate?
The canonical SMILES for bis[2-(diethylamino)ethyl] (E)-but-2-enedioate is CCN(CC)CCOC(=O)/C=C/C(=O)OCCN(CC)CC.
What is the InChIKey of bis[2-(diethylamino)ethyl] (E)-but-2-enedioate?
The InChIKey is IZQGCKAQEBDZIF-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-5-17(6-2)11-13-21-15(19)9-10-16(20)22-14-12-18(7-3)8-4/h9-10H,5-8,11-14H2,1-4H3/b10-9+.
What are the key properties of bis[2-(diethylamino)ethyl] (E)-but-2-enedioate?
bis[2-(diethylamino)ethyl] (E)-but-2-enedioate has a molecular weight of 314.43 g/mol, XLogP of 1.31, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(diethylamino)ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 91698957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).