[1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate

C37H65O8P — CID 138137856

About [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate

[1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate (PubChem CID 138137856) has the molecular formula C37H65O8P and a molecular weight of 668.89 g/mol. Its IUPAC name is [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

Molecular Properties

• Compound Name: [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
• PubChem CID: 138137856
• Molecular Formula: C37H65O8P
• Molecular Weight: 668.89 g/mol
• Exact Mass: 668.44
• IUPAC Name: [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCC)COP(=O)(O)OC
• InChI: InChI=1S/C37H65O8P/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42-3)33-43-36(38)31-29-27-25-23-15-13-11-9-7-5-2/h6,8-9,11-12,14,17-18,35H,4-5,7,10,13,15-16,19-34H2,1-3H3,(H,40,41)/b8-6-,11-9-,14-12-,18-17-
• InChIKey: CQNWGKNIZLCTMC-FKRUTADRSA-N
• XLogP: 10.66
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.89
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The IUPAC name of [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate (CID 138137856) is [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

What is the SMILES notation for [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The canonical SMILES for [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCC)COP(=O)(O)OC.

What is the InChIKey of [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The InChIKey is CQNWGKNIZLCTMC-FKRUTADRSA-N. The full InChI is InChI=1S/C37H65O8P/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42-3)33-43-36(38)31-29-27-25-23-15-13-11-9-7-5-2/h6,8-9,11-12,14,17-18,35H,4-5,7,10,13,15-16,19-34H2,1-3H3,(H,40,41)/b8-6-,11-9-,14-12-,18-17-.

What are the key properties of [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

[1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate has a molecular weight of 668.89 g/mol, XLogP of 10.66, 32 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate is sourced from PubChem (CID 138137856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).