[1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C35H63O8P — CID 138179175

About [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

[1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 138179175) has the molecular formula C35H63O8P and a molecular weight of 642.86 g/mol. Its IUPAC name is [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• PubChem CID: 138179175
• Molecular Formula: C35H63O8P
• Molecular Weight: 642.86 g/mol
• Exact Mass: 642.43
• IUPAC Name: [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C35H63O8P/c1-4-6-8-10-12-14-16-17-18-19-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40-3)31-41-34(36)29-27-25-23-21-15-13-11-9-7-5-2/h6,8,12,14,17-18,33H,4-5,7,9-11,13,15-16,19-32H2,1-3H3,(H,38,39)/b8-6-,14-12-,18-17-
• InChIKey: IOSABTZOTFRUCB-QLIFKMHNSA-N
• XLogP: 10.11
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 31
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.86
LogP ≤ 5	10.11
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-tridecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The IUPAC name of [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 138179175) is [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

What is the SMILES notation for [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The canonical SMILES for [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC.

What is the InChIKey of [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The InChIKey is IOSABTZOTFRUCB-QLIFKMHNSA-N. The full InChI is InChI=1S/C35H63O8P/c1-4-6-8-10-12-14-16-17-18-19-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40-3)31-41-34(36)29-27-25-23-21-15-13-11-9-7-5-2/h6,8,12,14,17-18,33H,4-5,7,9-11,13,15-16,19-32H2,1-3H3,(H,38,39)/b8-6-,14-12-,18-17-.

What are the key properties of [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

[1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 642.86 g/mol, XLogP of 10.11, 31 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-tridecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 138179175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).