[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] henicosanoate

C46H87O10P — CID 138203742

About [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] henicosanoate

[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] henicosanoate (PubChem CID 138203742) has the molecular formula C46H87O10P and a molecular weight of 831.17 g/mol. Its IUPAC name is [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] henicosanoate
• PubChem CID: 138203742
• Molecular Formula: C46H87O10P
• Molecular Weight: 831.17 g/mol
• Exact Mass: 830.60
• IUPAC Name: [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] henicosanoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C46H87O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h14,16,20,23,43-44,47-48H,3-13,15,17-19,21-22,24-42H2,1-2H3,(H,51,52)/b16-14-,23-20-
• InChIKey: LNAATFFIMNJQBM-YFGDKTJPSA-N
• XLogP: 12.56
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 44
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.17
LogP ≤ 5	12.56
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 [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] henicosanoate?

The IUPAC name of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] henicosanoate (CID 138203742) is [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] henicosanoate.

What is the SMILES notation for [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] henicosanoate?

The canonical SMILES for [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] henicosanoate is CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] henicosanoate?

The InChIKey is LNAATFFIMNJQBM-YFGDKTJPSA-N. The full InChI is InChI=1S/C46H87O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h14,16,20,23,43-44,47-48H,3-13,15,17-19,21-22,24-42H2,1-2H3,(H,51,52)/b16-14-,23-20-.

What are the key properties of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] henicosanoate?

[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] henicosanoate has a molecular weight of 831.17 g/mol, XLogP of 12.56, 44 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] henicosanoate is sourced from PubChem (CID 138203742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).