[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (Z)-pentadec-9-enoate

C41H73O9P — CID 165229616

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (Z)-pentadec-9-enoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (Z)-pentadec-9-enoate (PubChem CID 165229616) has the molecular formula C41H73O9P and a molecular weight of 741.00 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (Z)-pentadec-9-enoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (Z)-pentadec-9-enoate
• PubChem CID: 165229616
• Molecular Formula: C41H73O9P
• Molecular Weight: 741.00 g/mol
• Exact Mass: 740.50
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (Z)-pentadec-9-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCC/C=C\CCCCC
• InChI: InChI=1S/C41H73O9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-47-37-40(38-49-51(45,46)48-36-39(43)35-42)50-41(44)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,39-40,42-43H,3-4,6,8-10,15-16,19,22-38H2,1-2H3,(H,45,46)/b7-5-,13-11-,14-12-,18-17-,21-20-
• InChIKey: IMYTWTGMWPUTEB-BEBUWKJTSA-N
• XLogP: 10.41
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.00
LogP ≤ 5	10.41
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-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (Z)-pentadec-9-enoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (Z)-pentadec-9-enoate (CID 165229616) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (Z)-pentadec-9-enoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (Z)-pentadec-9-enoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (Z)-pentadec-9-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCC/C=C\CCCCC.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (Z)-pentadec-9-enoate?

The InChIKey is IMYTWTGMWPUTEB-BEBUWKJTSA-N. The full InChI is InChI=1S/C41H73O9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-47-37-40(38-49-51(45,46)48-36-39(43)35-42)50-41(44)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,39-40,42-43H,3-4,6,8-10,15-16,19,22-38H2,1-2H3,(H,45,46)/b7-5-,13-11-,14-12-,18-17-,21-20-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (Z)-pentadec-9-enoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (Z)-pentadec-9-enoate has a molecular weight of 741.00 g/mol, XLogP of 10.41, 37 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-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (Z)-pentadec-9-enoate is sourced from PubChem (CID 165229616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).