[(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate

C37H63O8P — CID 134774721

About [(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate

[(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate (PubChem CID 134774721) has the molecular formula C37H63O8P and a molecular weight of 666.88 g/mol. Its IUPAC name is [(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
• PubChem CID: 134774721
• Molecular Formula: C37H63O8P
• Molecular Weight: 666.88 g/mol
• Exact Mass: 666.43
• IUPAC Name: [(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C37H63O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,9,11,13,15,17-19,22,35H,3-4,6,8,10,12,14,16,20-21,23-34H2,1-2H3,(H2,40,41,42)/b7-5+,11-9+,15-13+,18-17+,22-19+/t35-/m1/s1
• InChIKey: VXNAOQKKRILRFF-SITPLWRCSA-N
• XLogP: 10.17
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 31
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.88
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

The IUPAC name of [(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate (CID 134774721) is [(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate.

What is the SMILES notation for [(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

The canonical SMILES for [(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate is CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCC/C=C/CCCCCCCC.

What is the InChIKey of [(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

The InChIKey is VXNAOQKKRILRFF-SITPLWRCSA-N. The full InChI is InChI=1S/C37H63O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,9,11,13,15,17-19,22,35H,3-4,6,8,10,12,14,16,20-21,23-34H2,1-2H3,(H2,40,41,42)/b7-5+,11-9+,15-13+,18-17+,22-19+/t35-/m1/s1.

What are the key properties of [(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

[(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate has a molecular weight of 666.88 g/mol, XLogP of 10.17, 31 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate is sourced from PubChem (CID 134774721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).