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

C32H49N3O4 — CID 53340642

IUPACethyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]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)NCCNCCNC(=O)/C=C/C(=O)OCC
InChIInChI=1S/C32H49N3O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(36)34-28-26-33-27-29-35-31(37)24-25-32(38)39-4-2/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,33H,3-4,7,10,13,16,19,22-23,26-29H2,1-2H3,(H,34,36)(H,35,37)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-24+
InChIKeyVIUFKQQRHXLBGD-VBRNPVKNSA-N
MW539.76 g/mol
LogP5.41
Rot. Bonds23

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

ethyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate (PubChem CID 53340642) has the molecular formula C32H49N3O4 and a molecular weight of 539.76 g/mol. Its IUPAC name is ethyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate
PubChem CID53340642
Molecular FormulaC32H49N3O4
Molecular Weight539.76 g/mol
Exact Mass539.37
IUPAC Nameethyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]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)NCCNCCNC(=O)/C=C/C(=O)OCC
InChIInChI=1S/C32H49N3O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(36)34-28-26-33-27-29-35-31(37)24-25-32(38)39-4-2/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,33H,3-4,7,10,13,16,19,22-23,26-29H2,1-2H3,(H,34,36)(H,35,37)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-24+
InChIKeyVIUFKQQRHXLBGD-VBRNPVKNSA-N
XLogP5.41
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.76
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate (CID 53340642) is ethyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]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)NCCNCCNC(=O)/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate?
The InChIKey is VIUFKQQRHXLBGD-VBRNPVKNSA-N. The full InChI is InChI=1S/C32H49N3O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(36)34-28-26-33-27-29-35-31(37)24-25-32(38)39-4-2/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,33H,3-4,7,10,13,16,19,22-23,26-29H2,1-2H3,(H,34,36)(H,35,37)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-24+.
What are the key properties of ethyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate?
ethyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate has a molecular weight of 539.76 g/mol, XLogP of 5.41, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 53340642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).