[(2R)-3-phosphonooxy-2-[(E)-tetradec-9-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate

C39H71O8P — CID 134785249

About [(2R)-3-phosphonooxy-2-[(E)-tetradec-9-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate

[(2R)-3-phosphonooxy-2-[(E)-tetradec-9-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate (PubChem CID 134785249) has the molecular formula C39H71O8P and a molecular weight of 698.96 g/mol. Its IUPAC name is [(2R)-3-phosphonooxy-2-[(E)-tetradec-9-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [(2R)-3-phosphonooxy-2-[(E)-tetradec-9-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate
• PubChem CID: 134785249
• Molecular Formula: C39H71O8P
• Molecular Weight: 698.96 g/mol
• Exact Mass: 698.49
• IUPAC Name: [(2R)-3-phosphonooxy-2-[(E)-tetradec-9-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate
• SMILES: CCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C/C/C=C/CCCCC)COP(=O)(O)O
• InChI: InChI=1S/C39H71O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-23-14-12-10-8-6-4-2/h10-13,16-17,37H,3-9,14-15,18-36H2,1-2H3,(H2,42,43,44)/b12-10+,13-11+,17-16+/t37-/m1/s1
• InChIKey: ZRLSMGWKJCNYDM-JHAPMLEXSA-N
• XLogP: 11.40
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.96
LogP ≤ 5	11.40
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-phosphonooxy-2-[(E)-tetradec-9-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate?

The IUPAC name of [(2R)-3-phosphonooxy-2-[(E)-tetradec-9-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate (CID 134785249) is [(2R)-3-phosphonooxy-2-[(E)-tetradec-9-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate.

What is the SMILES notation for [(2R)-3-phosphonooxy-2-[(E)-tetradec-9-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate?

The canonical SMILES for [(2R)-3-phosphonooxy-2-[(E)-tetradec-9-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate is CCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C/C/C=C/CCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-3-phosphonooxy-2-[(E)-tetradec-9-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate?

The InChIKey is ZRLSMGWKJCNYDM-JHAPMLEXSA-N. The full InChI is InChI=1S/C39H71O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-23-14-12-10-8-6-4-2/h10-13,16-17,37H,3-9,14-15,18-36H2,1-2H3,(H2,42,43,44)/b12-10+,13-11+,17-16+/t37-/m1/s1.

What are the key properties of [(2R)-3-phosphonooxy-2-[(E)-tetradec-9-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate?

[(2R)-3-phosphonooxy-2-[(E)-tetradec-9-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate has a molecular weight of 698.96 g/mol, XLogP of 11.40, 35 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-phosphonooxy-2-[(E)-tetradec-9-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate is sourced from PubChem (CID 134785249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).