[(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate

C37H61O9P — CID 156966456

About [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate

[(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate (PubChem CID 156966456) has the molecular formula C37H61O9P and a molecular weight of 680.86 g/mol. Its IUPAC name is [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate
• PubChem CID: 156966456
• Molecular Formula: C37H61O9P
• Molecular Weight: 680.86 g/mol
• Exact Mass: 680.41
• IUPAC Name: [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C37H61O9P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-28-34(38)29-27-31-37(40)46-35(33-45-47(41,42)43)32-44-36(39)30-26-24-22-20-17-14-12-10-8-6-4-2/h10-13,16,18,21,23,25,28,35H,3-9,14-15,17,19-20,22,24,26-27,29-33H2,1-2H3,(H2,41,42,43)/b12-10-,13-11-,18-16-,23-21-,28-25+/t35-/m1/s1
• InChIKey: LQNAZZQCNPTHFP-UPIPKYGISA-N
• XLogP: 9.35
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 31
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.86
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate?

The IUPAC name of [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate (CID 156966456) is [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate is CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate?

The InChIKey is LQNAZZQCNPTHFP-UPIPKYGISA-N. The full InChI is InChI=1S/C37H61O9P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-28-34(38)29-27-31-37(40)46-35(33-45-47(41,42)43)32-44-36(39)30-26-24-22-20-17-14-12-10-8-6-4-2/h10-13,16,18,21,23,25,28,35H,3-9,14-15,17,19-20,22,24,26-27,29-33H2,1-2H3,(H2,41,42,43)/b12-10-,13-11-,18-16-,23-21-,28-25+/t35-/m1/s1.

What are the key properties of [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate?

[(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate has a molecular weight of 680.86 g/mol, XLogP of 9.35, 31 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate is sourced from PubChem (CID 156966456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).