ethyl (E)-4-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]-4-oxobut-2-enoate

C30H44N2O4 — CID 53340288

IUPACethyl (E)-4-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]-4-oxobut-2-enoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNC(=O)/C=C/C(=O)OCC
InChIInChI=1S/C30H44N2O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(33)31-26-27-32-29(34)24-25-30(35)36-4-2/h5-6,8-9,11-12,14-15,17-18,20-21,24-25H,3-4,7,10,13,16,19,22-23,26-27H2,1-2H3,(H,31,33)(H,32,34)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-24+
InChIKeyDDQHMXNDFPCERC-VBRNPVKNSA-N
MW496.69 g/mol
LogP5.82
Rot. Bonds20

About ethyl (E)-4-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]-4-oxobut-2-enoate

ethyl (E)-4-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]-4-oxobut-2-enoate (PubChem CID 53340288) has the molecular formula C30H44N2O4 and a molecular weight of 496.69 g/mol. Its IUPAC name is ethyl (E)-4-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]-4-oxobut-2-enoate
PubChem CID53340288
Molecular FormulaC30H44N2O4
Molecular Weight496.69 g/mol
Exact Mass496.33
IUPAC Nameethyl (E)-4-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]-4-oxobut-2-enoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNC(=O)/C=C/C(=O)OCC
InChIInChI=1S/C30H44N2O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(33)31-26-27-32-29(34)24-25-30(35)36-4-2/h5-6,8-9,11-12,14-15,17-18,20-21,24-25H,3-4,7,10,13,16,19,22-23,26-27H2,1-2H3,(H,31,33)(H,32,34)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-24+
InChIKeyDDQHMXNDFPCERC-VBRNPVKNSA-N
XLogP5.82
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]-4-oxobut-2-enoate 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 (E)-4-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]-4-oxobut-2-enoate (CID 53340288) is ethyl (E)-4-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]-4-oxobut-2-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNC(=O)/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-4-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]-4-oxobut-2-enoate?
The InChIKey is DDQHMXNDFPCERC-VBRNPVKNSA-N. The full InChI is InChI=1S/C30H44N2O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(33)31-26-27-32-29(34)24-25-30(35)36-4-2/h5-6,8-9,11-12,14-15,17-18,20-21,24-25H,3-4,7,10,13,16,19,22-23,26-27H2,1-2H3,(H,31,33)(H,32,34)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-24+.
What are the key properties of ethyl (E)-4-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]-4-oxobut-2-enoate?
ethyl (E)-4-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]-4-oxobut-2-enoate has a molecular weight of 496.69 g/mol, XLogP of 5.82, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 53340288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).