bis[2-(dimethylamino)ethyl] (Z)-but-2-enedioate

C12H22N2O4 — CID 6432976

IUPACbis[2-(dimethylamino)ethyl] (Z)-but-2-enedioate
SMILESCN(C)CCOC(=O)/C=C\C(=O)OCCN(C)C
InChIInChI=1S/C12H22N2O4/c1-13(2)7-9-17-11(15)5-6-12(16)18-10-8-14(3)4/h5-6H,7-10H2,1-4H3/b6-5-
InChIKeyHAHZVQOXFHJPOX-WAYWQWQTSA-N
MW258.32 g/mol
LogP-0.25
Rot. Bonds8

About bis[2-(dimethylamino)ethyl] (Z)-but-2-enedioate

bis[2-(dimethylamino)ethyl] (Z)-but-2-enedioate (PubChem CID 6432976) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is bis[2-(dimethylamino)ethyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[2-(dimethylamino)ethyl] (Z)-but-2-enedioate
PubChem CID6432976
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Namebis[2-(dimethylamino)ethyl] (Z)-but-2-enedioate
SMILESCN(C)CCOC(=O)/C=C\C(=O)OCCN(C)C
InChIInChI=1S/C12H22N2O4/c1-13(2)7-9-17-11(15)5-6-12(16)18-10-8-14(3)4/h5-6H,7-10H2,1-4H3/b6-5-
InChIKeyHAHZVQOXFHJPOX-WAYWQWQTSA-N
XLogP-0.25
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.25
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-(dimethylamino)ethyl] (Z)-but-2-enedioate?
The IUPAC name of bis[2-(dimethylamino)ethyl] (Z)-but-2-enedioate (CID 6432976) is bis[2-(dimethylamino)ethyl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[2-(dimethylamino)ethyl] (Z)-but-2-enedioate?
The canonical SMILES for bis[2-(dimethylamino)ethyl] (Z)-but-2-enedioate is CN(C)CCOC(=O)/C=C\C(=O)OCCN(C)C.
What is the InChIKey of bis[2-(dimethylamino)ethyl] (Z)-but-2-enedioate?
The InChIKey is HAHZVQOXFHJPOX-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-13(2)7-9-17-11(15)5-6-12(16)18-10-8-14(3)4/h5-6H,7-10H2,1-4H3/b6-5-.
What are the key properties of bis[2-(dimethylamino)ethyl] (Z)-but-2-enedioate?
bis[2-(dimethylamino)ethyl] (Z)-but-2-enedioate has a molecular weight of 258.32 g/mol, XLogP of -0.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(dimethylamino)ethyl] (Z)-but-2-enedioate is sourced from PubChem (CID 6432976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).