[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-docos-13-enoate

C44H79O10P — CID 138117823

About [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-docos-13-enoate

[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-docos-13-enoate (PubChem CID 138117823) has the molecular formula C44H79O10P and a molecular weight of 799.08 g/mol. Its IUPAC name is [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-docos-13-enoate
• PubChem CID: 138117823
• Molecular Formula: C44H79O10P
• Molecular Weight: 799.08 g/mol
• Exact Mass: 798.54
• IUPAC Name: [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-docos-13-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C44H79O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-43(47)51-39-42(40-53-55(49,50)52-38-41(46)37-45)54-44(48)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h6,8,12,14,17-18,23,26,41-42,45-46H,3-5,7,9-11,13,15-16,19-22,24-25,27-40H2,1-2H3,(H,49,50)/b8-6-,14-12-,18-17-,26-23-
• InChIKey: AGHLBGKUFWEDRU-MOUFJLQYSA-N
• XLogP: 11.34
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.08
LogP ≤ 5	11.34
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-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-docos-13-enoate?

The IUPAC name of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-docos-13-enoate (CID 138117823) is [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-docos-13-enoate.

What is the SMILES notation for [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-docos-13-enoate?

The canonical SMILES for [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-docos-13-enoate is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-docos-13-enoate?

The InChIKey is AGHLBGKUFWEDRU-MOUFJLQYSA-N. The full InChI is InChI=1S/C44H79O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-43(47)51-39-42(40-53-55(49,50)52-38-41(46)37-45)54-44(48)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h6,8,12,14,17-18,23,26,41-42,45-46H,3-5,7,9-11,13,15-16,19-22,24-25,27-40H2,1-2H3,(H,49,50)/b8-6-,14-12-,18-17-,26-23-.

What are the key properties of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-docos-13-enoate?

[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-docos-13-enoate has a molecular weight of 799.08 g/mol, XLogP of 11.34, 40 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-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-docos-13-enoate is sourced from PubChem (CID 138117823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).