[1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate

C56H105O11P — CID 138212341

About [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate

[1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate (PubChem CID 138212341) has the molecular formula C56H105O11P and a molecular weight of 985.42 g/mol. Its IUPAC name is [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate
• PubChem CID: 138212341
• Molecular Formula: C56H105O11P
• Molecular Weight: 985.42 g/mol
• Exact Mass: 984.74
• IUPAC Name: [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C56H105O11P/c1-4-7-10-13-16-19-21-23-24-25-26-27-28-30-32-35-38-41-44-47-56(60)67-53(49-63-54(58)45-42-39-36-34-31-29-22-20-17-14-11-8-5-2)51-65-68(61,62)64-50-52(48-57)66-55(59)46-43-40-37-33-18-15-12-9-6-3/h20,22-24,52-53,57H,4-19,21,25-51H2,1-3H3,(H,61,62)/b22-20-,24-23-
• InChIKey: MNQJGESQRGLPNT-ZMPCKTLKSA-N
• XLogP: 16.26
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 53
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.42
LogP ≤ 5	16.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate?

The IUPAC name of [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate (CID 138212341) is [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate.

What is the SMILES notation for [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate?

The canonical SMILES for [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate is CCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate?

The InChIKey is MNQJGESQRGLPNT-ZMPCKTLKSA-N. The full InChI is InChI=1S/C56H105O11P/c1-4-7-10-13-16-19-21-23-24-25-26-27-28-30-32-35-38-41-44-47-56(60)67-53(49-63-54(58)45-42-39-36-34-31-29-22-20-17-14-11-8-5-2)51-65-68(61,62)64-50-52(48-57)66-55(59)46-43-40-37-33-18-15-12-9-6-3/h20,22-24,52-53,57H,4-19,21,25-51H2,1-3H3,(H,61,62)/b22-20-,24-23-.

What are the key properties of [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate?

[1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate has a molecular weight of 985.42 g/mol, XLogP of 16.26, 53 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate is sourced from PubChem (CID 138212341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).