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

C41H75O10P — CID 138249264

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

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 138249264) has the molecular formula C41H75O10P and a molecular weight of 759.02 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• PubChem CID: 138249264
• Molecular Formula: C41H75O10P
• Molecular Weight: 759.02 g/mol
• Exact Mass: 758.51
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-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)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C41H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)51-39(37-50-52(46,47)49-35-38(43)34-42)36-48-40(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,38-39,42-43H,3-4,6,8-10,12,14-16,18,20-37H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-
• InChIKey: QYNVQJQRIXNZKW-JTBMWNAQSA-N
• XLogP: 10.39
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.02
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-heptadecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 138249264) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

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

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-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)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO.

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

The InChIKey is QYNVQJQRIXNZKW-JTBMWNAQSA-N. The full InChI is InChI=1S/C41H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)51-39(37-50-52(46,47)49-35-38(43)34-42)36-48-40(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,38-39,42-43H,3-4,6,8-10,12,14-16,18,20-37H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-.

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

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 759.02 g/mol, XLogP of 10.39, 38 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 138249264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).