4-O-[2-(diethylamino)ethyl] 1-O-ethyl (E)-but-2-enedioate

C12H21NO4 — CID 91698966

IUPAC4-O-[2-(diethylamino)ethyl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCCN(CC)CC
InChIInChI=1S/C12H21NO4/c1-4-13(5-2)9-10-17-12(15)8-7-11(14)16-6-3/h7-8H,4-6,9-10H2,1-3H3/b8-7+
InChIKeyPUGLFVBLNKRXRK-BQYQJAHWSA-N
MW243.30 g/mol
LogP0.99
Rot. Bonds8

About 4-O-[2-(diethylamino)ethyl] 1-O-ethyl (E)-but-2-enedioate

4-O-[2-(diethylamino)ethyl] 1-O-ethyl (E)-but-2-enedioate (PubChem CID 91698966) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 4-O-[2-(diethylamino)ethyl] 1-O-ethyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(diethylamino)ethyl] 1-O-ethyl (E)-but-2-enedioate
PubChem CID91698966
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name4-O-[2-(diethylamino)ethyl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCCN(CC)CC
InChIInChI=1S/C12H21NO4/c1-4-13(5-2)9-10-17-12(15)8-7-11(14)16-6-3/h7-8H,4-6,9-10H2,1-3H3/b8-7+
InChIKeyPUGLFVBLNKRXRK-BQYQJAHWSA-N
XLogP0.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.99
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 4-O-[2-(diethylamino)ethyl] 1-O-ethyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(diethylamino)ethyl] 1-O-ethyl (E)-but-2-enedioate (CID 91698966) is 4-O-[2-(diethylamino)ethyl] 1-O-ethyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(diethylamino)ethyl] 1-O-ethyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(diethylamino)ethyl] 1-O-ethyl (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCCN(CC)CC.
What is the InChIKey of 4-O-[2-(diethylamino)ethyl] 1-O-ethyl (E)-but-2-enedioate?
The InChIKey is PUGLFVBLNKRXRK-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H21NO4/c1-4-13(5-2)9-10-17-12(15)8-7-11(14)16-6-3/h7-8H,4-6,9-10H2,1-3H3/b8-7+.
What are the key properties of 4-O-[2-(diethylamino)ethyl] 1-O-ethyl (E)-but-2-enedioate?
4-O-[2-(diethylamino)ethyl] 1-O-ethyl (E)-but-2-enedioate has a molecular weight of 243.30 g/mol, XLogP of 0.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(diethylamino)ethyl] 1-O-ethyl (E)-but-2-enedioate is sourced from PubChem (CID 91698966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).