[(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate

C40H73O8P — CID 134779130

About [(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate

[(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate (PubChem CID 134779130) has the molecular formula C40H73O8P and a molecular weight of 712.99 g/mol. Its IUPAC name is [(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate
• PubChem CID: 134779130
• Molecular Formula: C40H73O8P
• Molecular Weight: 712.99 g/mol
• Exact Mass: 712.50
• IUPAC Name: [(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCC)COP(=O)(O)O
• InChI: InChI=1S/C40H73O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h11-14,17-18,38H,3-10,15-16,19-37H2,1-2H3,(H2,43,44,45)/b13-11+,14-12+,18-17+/t38-/m1/s1
• InChIKey: XNTWVRYYVVWPKZ-NZYCSONQSA-N
• XLogP: 11.79
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.99
LogP ≤ 5	11.79
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)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?

The IUPAC name of [(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate (CID 134779130) is [(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate.

What is the SMILES notation for [(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?

The canonical SMILES for [(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate is CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?

The InChIKey is XNTWVRYYVVWPKZ-NZYCSONQSA-N. The full InChI is InChI=1S/C40H73O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h11-14,17-18,38H,3-10,15-16,19-37H2,1-2H3,(H2,43,44,45)/b13-11+,14-12+,18-17+/t38-/m1/s1.

What are the key properties of [(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?

[(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate has a molecular weight of 712.99 g/mol, XLogP of 11.79, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate is sourced from PubChem (CID 134779130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).