1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate

C36H54N2O8 — CID 87351477

About 1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate

1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate (PubChem CID 87351477) has the molecular formula C36H54N2O8 and a molecular weight of 642.83 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate.

Molecular Properties

• Compound Name: 1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate
• PubChem CID: 87351477
• Molecular Formula: C36H54N2O8
• Molecular Weight: 642.83 g/mol
• Exact Mass: 642.39
• IUPAC Name: 1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCCCC(NC(=O)/C=C/C(=O)OC)C(=O)OC(CO)CO
• InChI: InChI=1S/C36H54N2O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-33(41)37-28-23-22-24-32(36(44)46-31(29-39)30-40)38-34(42)26-27-35(43)45-2/h4-5,7-8,10-11,13-14,16-17,19-20,26-27,31-32,39-40H,3,6,9,12,15,18,21-25,28-30H2,1-2H3,(H,37,41)(H,38,42)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,27-26+
• InChIKey: QVUDOFMFOSGTJY-NJSZJYBASA-N
• XLogP: 4.86
• TPSA: 151.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.83
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate?

The IUPAC name of 1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate (CID 87351477) is 1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate.

What is the SMILES notation for 1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate?

The canonical SMILES for 1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCCCC(NC(=O)/C=C/C(=O)OC)C(=O)OC(CO)CO.

What is the InChIKey of 1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate?

The InChIKey is QVUDOFMFOSGTJY-NJSZJYBASA-N. The full InChI is InChI=1S/C36H54N2O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-33(41)37-28-23-22-24-32(36(44)46-31(29-39)30-40)38-34(42)26-27-35(43)45-2/h4-5,7-8,10-11,13-14,16-17,19-20,26-27,31-32,39-40H,3,6,9,12,15,18,21-25,28-30H2,1-2H3,(H,37,41)(H,38,42)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,27-26+.

What are the key properties of 1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate?

1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate has a molecular weight of 642.83 g/mol, XLogP of 4.86, 26 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate is sourced from PubChem (CID 87351477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).