[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-12,13-dihydroxyoctadec-9-enoate

C42H79O12P — CID 138154205

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-12,13-dihydroxyoctadec-9-enoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-12,13-dihydroxyoctadec-9-enoate (PubChem CID 138154205) has the molecular formula C42H79O12P and a molecular weight of 807.06 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-12,13-dihydroxyoctadec-9-enoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-12,13-dihydroxyoctadec-9-enoate
• PubChem CID: 138154205
• Molecular Formula: C42H79O12P
• Molecular Weight: 807.06 g/mol
• Exact Mass: 806.53
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-12,13-dihydroxyoctadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCC/C=C\CC(O)C(O)CCCCC
• InChI: InChI=1S/C42H79O12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-27-31-41(47)51-35-38(36-53-55(49,50)52-34-37(44)33-43)54-42(48)32-28-24-21-18-17-19-22-26-30-40(46)39(45)29-25-6-4-2/h12-13,22,26,37-40,43-46H,3-11,14-21,23-25,27-36H2,1-2H3,(H,49,50)/b13-12-,26-22-
• InChIKey: FOYIYTQHDINCJH-NJZKSKOUSA-N
• XLogP: 8.94
• TPSA: 189.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 40
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.06
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-12,13-dihydroxyoctadec-9-enoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-12,13-dihydroxyoctadec-9-enoate (CID 138154205) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-12,13-dihydroxyoctadec-9-enoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-12,13-dihydroxyoctadec-9-enoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-12,13-dihydroxyoctadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCC/C=C\CC(O)C(O)CCCCC.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-12,13-dihydroxyoctadec-9-enoate?

The InChIKey is FOYIYTQHDINCJH-NJZKSKOUSA-N. The full InChI is InChI=1S/C42H79O12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-27-31-41(47)51-35-38(36-53-55(49,50)52-34-37(44)33-43)54-42(48)32-28-24-21-18-17-19-22-26-30-40(46)39(45)29-25-6-4-2/h12-13,22,26,37-40,43-46H,3-11,14-21,23-25,27-36H2,1-2H3,(H,49,50)/b13-12-,26-22-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-12,13-dihydroxyoctadec-9-enoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-12,13-dihydroxyoctadec-9-enoate has a molecular weight of 807.06 g/mol, XLogP of 8.94, 40 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-12,13-dihydroxyoctadec-9-enoate is sourced from PubChem (CID 138154205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).