[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate

C37H65O9P — CID 156966812

About [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate

[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate (PubChem CID 156966812) has the molecular formula C37H65O9P and a molecular weight of 684.89 g/mol. Its IUPAC name is [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate.

Molecular Properties

• Compound Name: [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
• PubChem CID: 156966812
• Molecular Formula: C37H65O9P
• Molecular Weight: 684.89 g/mol
• Exact Mass: 684.44
• IUPAC Name: [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
• SMILES: CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C37H65O9P/c1-3-5-7-8-9-10-11-12-13-16-20-23-27-31-37(40)46-35(33-45-47(41,42)43)32-44-36(39)30-26-22-19-17-14-15-18-21-25-29-34(38)28-24-6-4-2/h6,10-11,18,21,24-25,29,34-35,38H,3-5,7-9,12-17,19-20,22-23,26-28,30-33H2,1-2H3,(H2,41,42,43)/b11-10-,21-18+,24-6+,29-25+/t34?,35-/m1/s1
• InChIKey: QXDAVOKLAHQANB-UBCLKGJJSA-N
• XLogP: 9.37
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.89
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	3
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?

The IUPAC name of [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate (CID 156966812) is [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate.

What is the SMILES notation for [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?

The canonical SMILES for [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate is CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCC.

What is the InChIKey of [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?

The InChIKey is QXDAVOKLAHQANB-UBCLKGJJSA-N. The full InChI is InChI=1S/C37H65O9P/c1-3-5-7-8-9-10-11-12-13-16-20-23-27-31-37(40)46-35(33-45-47(41,42)43)32-44-36(39)30-26-22-19-17-14-15-18-21-25-29-34(38)28-24-6-4-2/h6,10-11,18,21,24-25,29,34-35,38H,3-5,7-9,12-17,19-20,22-23,26-28,30-33H2,1-2H3,(H2,41,42,43)/b11-10-,21-18+,24-6+,29-25+/t34?,35-/m1/s1.

What are the key properties of [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?

[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate has a molecular weight of 684.89 g/mol, XLogP of 9.37, 32 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate is sourced from PubChem (CID 156966812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).