dimethyl (E)-2-(diethylaminomethyl)but-2-enedioate

C11H19NO4 — CID 10609451

IUPACdimethyl (E)-2-(diethylaminomethyl)but-2-enedioate
SMILESCCN(CC)C/C(=C\C(=O)OC)C(=O)OC
InChIInChI=1S/C11H19NO4/c1-5-12(6-2)8-9(11(14)16-4)7-10(13)15-3/h7H,5-6,8H2,1-4H3/b9-7+
InChIKeyRQVRDYQYDSFOEO-VQHVLOKHSA-N
MW229.28 g/mol
LogP0.60
Rot. Bonds6

About dimethyl (E)-2-(diethylaminomethyl)but-2-enedioate

dimethyl (E)-2-(diethylaminomethyl)but-2-enedioate (PubChem CID 10609451) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is dimethyl (E)-2-(diethylaminomethyl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(diethylaminomethyl)but-2-enedioate
PubChem CID10609451
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Namedimethyl (E)-2-(diethylaminomethyl)but-2-enedioate
SMILESCCN(CC)C/C(=C\C(=O)OC)C(=O)OC
InChIInChI=1S/C11H19NO4/c1-5-12(6-2)8-9(11(14)16-4)7-10(13)15-3/h7H,5-6,8H2,1-4H3/b9-7+
InChIKeyRQVRDYQYDSFOEO-VQHVLOKHSA-N
XLogP0.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.60
H-Bond Donors ≤ 50
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 dimethyl (E)-2-(diethylaminomethyl)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(diethylaminomethyl)but-2-enedioate (CID 10609451) is dimethyl (E)-2-(diethylaminomethyl)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(diethylaminomethyl)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(diethylaminomethyl)but-2-enedioate is CCN(CC)C/C(=C\C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(diethylaminomethyl)but-2-enedioate?
The InChIKey is RQVRDYQYDSFOEO-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H19NO4/c1-5-12(6-2)8-9(11(14)16-4)7-10(13)15-3/h7H,5-6,8H2,1-4H3/b9-7+.
What are the key properties of dimethyl (E)-2-(diethylaminomethyl)but-2-enedioate?
dimethyl (E)-2-(diethylaminomethyl)but-2-enedioate has a molecular weight of 229.28 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(diethylaminomethyl)but-2-enedioate is sourced from PubChem (CID 10609451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).