[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] dodecanoate

C36H67O9P — CID 165182657

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] dodecanoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] dodecanoate (PubChem CID 165182657) has the molecular formula C36H67O9P and a molecular weight of 674.90 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] dodecanoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] dodecanoate
• PubChem CID: 165182657
• Molecular Formula: C36H67O9P
• Molecular Weight: 674.90 g/mol
• Exact Mass: 674.45
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] dodecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C36H67O9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-42-32-35(33-44-46(40,41)43-31-34(38)30-37)45-36(39)28-26-24-22-20-12-10-8-6-4-2/h5,7,11,13,15-16,34-35,37-38H,3-4,6,8-10,12,14,17-33H2,1-2H3,(H,40,41)/b7-5-,13-11-,16-15-
• InChIKey: AHWHHKYQNFZBFC-DBRBFSQJSA-N
• XLogP: 8.91
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.90
LogP ≤ 5	8.91
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-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] dodecanoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] dodecanoate (CID 165182657) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] dodecanoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] dodecanoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] dodecanoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCC.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] dodecanoate?

The InChIKey is AHWHHKYQNFZBFC-DBRBFSQJSA-N. The full InChI is InChI=1S/C36H67O9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-42-32-35(33-44-46(40,41)43-31-34(38)30-37)45-36(39)28-26-24-22-20-12-10-8-6-4-2/h5,7,11,13,15-16,34-35,37-38H,3-4,6,8-10,12,14,17-33H2,1-2H3,(H,40,41)/b7-5-,13-11-,16-15-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] dodecanoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] dodecanoate has a molecular weight of 674.90 g/mol, XLogP of 8.91, 34 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-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-2-yl] dodecanoate is sourced from PubChem (CID 165182657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).