ethyl 2-(diethylamino)docosa-4,7,10,13,16,19-hexaenoate

C28H45NO2 — CID 91343379

IUPACethyl 2-(diethylamino)docosa-4,7,10,13,16,19-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCC(C(=O)OCC)N(CC)CC
InChIInChI=1S/C28H45NO2/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28(30)31-8-4)29(6-2)7-3/h9-10,12-13,15-16,18-19,21-22,24-25,27H,5-8,11,14,17,20,23,26H2,1-4H3
InChIKeyHBNURTYPQYJGIG-UHFFFAOYSA-N
MW427.67 g/mol
LogP7.35
Rot. Bonds18

About ethyl 2-(diethylamino)docosa-4,7,10,13,16,19-hexaenoate

ethyl 2-(diethylamino)docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 91343379) has the molecular formula C28H45NO2 and a molecular weight of 427.67 g/mol. Its IUPAC name is ethyl 2-(diethylamino)docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Nameethyl 2-(diethylamino)docosa-4,7,10,13,16,19-hexaenoate
PubChem CID91343379
Molecular FormulaC28H45NO2
Molecular Weight427.67 g/mol
Exact Mass427.35
IUPAC Nameethyl 2-(diethylamino)docosa-4,7,10,13,16,19-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCC(C(=O)OCC)N(CC)CC
InChIInChI=1S/C28H45NO2/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28(30)31-8-4)29(6-2)7-3/h9-10,12-13,15-16,18-19,21-22,24-25,27H,5-8,11,14,17,20,23,26H2,1-4H3
InChIKeyHBNURTYPQYJGIG-UHFFFAOYSA-N
XLogP7.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.67
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(diethylamino)docosa-4,7,10,13,16,19-hexaenoate 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 ethyl 2-(diethylamino)docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of ethyl 2-(diethylamino)docosa-4,7,10,13,16,19-hexaenoate (CID 91343379) is ethyl 2-(diethylamino)docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for ethyl 2-(diethylamino)docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for ethyl 2-(diethylamino)docosa-4,7,10,13,16,19-hexaenoate is CCC=CCC=CCC=CCC=CCC=CCC=CCC(C(=O)OCC)N(CC)CC.
What is the InChIKey of ethyl 2-(diethylamino)docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is HBNURTYPQYJGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45NO2/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28(30)31-8-4)29(6-2)7-3/h9-10,12-13,15-16,18-19,21-22,24-25,27H,5-8,11,14,17,20,23,26H2,1-4H3.
What are the key properties of ethyl 2-(diethylamino)docosa-4,7,10,13,16,19-hexaenoate?
ethyl 2-(diethylamino)docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 427.67 g/mol, XLogP of 7.35, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(diethylamino)docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 91343379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).