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

C22H41NO4 — CID 91693819

IUPAC4-O-[2-(dimethylamino)ethyl] 1-O-tetradecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCN(C)C
InChIInChI=1S/C22H41NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-26-21(24)16-17-22(25)27-20-18-23(2)3/h16-17H,4-15,18-20H2,1-3H3/b17-16+
InChIKeyJVDQSLGGEZTKFI-WUKNDPDISA-N
MW383.57 g/mol
LogP4.89
Rot. Bonds18

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

4-O-[2-(dimethylamino)ethyl] 1-O-tetradecyl (E)-but-2-enedioate (PubChem CID 91693819) has the molecular formula C22H41NO4 and a molecular weight of 383.57 g/mol. Its IUPAC name is 4-O-[2-(dimethylamino)ethyl] 1-O-tetradecyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(dimethylamino)ethyl] 1-O-tetradecyl (E)-but-2-enedioate
PubChem CID91693819
Molecular FormulaC22H41NO4
Molecular Weight383.57 g/mol
Exact Mass383.30
IUPAC Name4-O-[2-(dimethylamino)ethyl] 1-O-tetradecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCN(C)C
InChIInChI=1S/C22H41NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-26-21(24)16-17-22(25)27-20-18-23(2)3/h16-17H,4-15,18-20H2,1-3H3/b17-16+
InChIKeyJVDQSLGGEZTKFI-WUKNDPDISA-N
XLogP4.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.57
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-O-[2-(dimethylamino)ethyl] 1-O-tetradecyl (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-(dimethylamino)ethyl] 1-O-tetradecyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(dimethylamino)ethyl] 1-O-tetradecyl (E)-but-2-enedioate (CID 91693819) is 4-O-[2-(dimethylamino)ethyl] 1-O-tetradecyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(dimethylamino)ethyl] 1-O-tetradecyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(dimethylamino)ethyl] 1-O-tetradecyl (E)-but-2-enedioate is CCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCN(C)C.
What is the InChIKey of 4-O-[2-(dimethylamino)ethyl] 1-O-tetradecyl (E)-but-2-enedioate?
The InChIKey is JVDQSLGGEZTKFI-WUKNDPDISA-N. The full InChI is InChI=1S/C22H41NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-26-21(24)16-17-22(25)27-20-18-23(2)3/h16-17H,4-15,18-20H2,1-3H3/b17-16+.
What are the key properties of 4-O-[2-(dimethylamino)ethyl] 1-O-tetradecyl (E)-but-2-enedioate?
4-O-[2-(dimethylamino)ethyl] 1-O-tetradecyl (E)-but-2-enedioate has a molecular weight of 383.57 g/mol, XLogP of 4.89, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(dimethylamino)ethyl] 1-O-tetradecyl (E)-but-2-enedioate is sourced from PubChem (CID 91693819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).