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

C13H23NO4 — CID 91698968

IUPAC4-O-[2-(diethylamino)ethyl] 1-O-propyl (E)-but-2-enedioate
SMILESCCCOC(=O)/C=C/C(=O)OCCN(CC)CC
InChIInChI=1S/C13H23NO4/c1-4-10-17-12(15)7-8-13(16)18-11-9-14(5-2)6-3/h7-8H,4-6,9-11H2,1-3H3/b8-7+
InChIKeyMLQJBCMTFWJNES-BQYQJAHWSA-N
MW257.33 g/mol
LogP1.38
Rot. Bonds9

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

4-O-[2-(diethylamino)ethyl] 1-O-propyl (E)-but-2-enedioate (PubChem CID 91698968) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 4-O-[2-(diethylamino)ethyl] 1-O-propyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(diethylamino)ethyl] 1-O-propyl (E)-but-2-enedioate
PubChem CID91698968
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name4-O-[2-(diethylamino)ethyl] 1-O-propyl (E)-but-2-enedioate
SMILESCCCOC(=O)/C=C/C(=O)OCCN(CC)CC
InChIInChI=1S/C13H23NO4/c1-4-10-17-12(15)7-8-13(16)18-11-9-14(5-2)6-3/h7-8H,4-6,9-11H2,1-3H3/b8-7+
InChIKeyMLQJBCMTFWJNES-BQYQJAHWSA-N
XLogP1.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[2-(diethylamino)ethyl] 1-O-propyl (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(diethylamino)ethyl] 1-O-propyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(diethylamino)ethyl] 1-O-propyl (E)-but-2-enedioate (CID 91698968) is 4-O-[2-(diethylamino)ethyl] 1-O-propyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(diethylamino)ethyl] 1-O-propyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(diethylamino)ethyl] 1-O-propyl (E)-but-2-enedioate is CCCOC(=O)/C=C/C(=O)OCCN(CC)CC.
What is the InChIKey of 4-O-[2-(diethylamino)ethyl] 1-O-propyl (E)-but-2-enedioate?
The InChIKey is MLQJBCMTFWJNES-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H23NO4/c1-4-10-17-12(15)7-8-13(16)18-11-9-14(5-2)6-3/h7-8H,4-6,9-11H2,1-3H3/b8-7+.
What are the key properties of 4-O-[2-(diethylamino)ethyl] 1-O-propyl (E)-but-2-enedioate?
4-O-[2-(diethylamino)ethyl] 1-O-propyl (E)-but-2-enedioate has a molecular weight of 257.33 g/mol, XLogP of 1.38, 9 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-propyl (E)-but-2-enedioate is sourced from PubChem (CID 91698968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).