(E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2,2-dimethylpropanoate

C13H23NO6 — CID 6449141

IUPAC(E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2,2-dimethylpropanoate
SMILESCN(C)CCOC(=O)C(C)(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C9H19NO2.C4H4O4/c1-9(2,3)8(11)12-7-6-10(4)5;5-3(6)1-2-4(7)8/h6-7H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJOLCGXIUOXZNMR-WLHGVMLRSA-N
MW289.33 g/mol
LogP0.85
Rot. Bonds5

About (E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2,2-dimethylpropanoate

(E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2,2-dimethylpropanoate (PubChem CID 6449141) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2,2-dimethylpropanoate
PubChem CID6449141
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Name(E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2,2-dimethylpropanoate
SMILESCN(C)CCOC(=O)C(C)(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C9H19NO2.C4H4O4/c1-9(2,3)8(11)12-7-6-10(4)5;5-3(6)1-2-4(7)8/h6-7H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJOLCGXIUOXZNMR-WLHGVMLRSA-N
XLogP0.85
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2,2-dimethylpropanoate?
The IUPAC name of (E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2,2-dimethylpropanoate (CID 6449141) is (E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2,2-dimethylpropanoate?
The canonical SMILES for (E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2,2-dimethylpropanoate is CN(C)CCOC(=O)C(C)(C)C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2,2-dimethylpropanoate?
The InChIKey is JOLCGXIUOXZNMR-WLHGVMLRSA-N. The full InChI is InChI=1S/C9H19NO2.C4H4O4/c1-9(2,3)8(11)12-7-6-10(4)5;5-3(6)1-2-4(7)8/h6-7H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2,2-dimethylpropanoate?
(E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2,2-dimethylpropanoate has a molecular weight of 289.33 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-(dimethylamino)ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 6449141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).