[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate

C38H63O9P — CID 165287367

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate (PubChem CID 165287367) has the molecular formula C38H63O9P and a molecular weight of 694.89 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate
• PubChem CID: 165287367
• Molecular Formula: C38H63O9P
• Molecular Weight: 694.89 g/mol
• Exact Mass: 694.42
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C38H63O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44-34-37(35-46-48(42,43)45-33-36(40)32-39)47-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,24,26,36-37,39-40H,3-4,9-10,15-16,21-23,25,27-35H2,1-2H3,(H,42,43)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,26-24-
• InChIKey: RHSQFXCAPKBZLQ-ARDMRTSLSA-N
• XLogP: 8.80
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.89
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate (CID 165287367) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate?

The InChIKey is RHSQFXCAPKBZLQ-ARDMRTSLSA-N. The full InChI is InChI=1S/C38H63O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44-34-37(35-46-48(42,43)45-33-36(40)32-39)47-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,24,26,36-37,39-40H,3-4,9-10,15-16,21-23,25,27-35H2,1-2H3,(H,42,43)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,26-24-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate has a molecular weight of 694.89 g/mol, XLogP of 8.80, 32 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate is sourced from PubChem (CID 165287367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).