[3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate

C62H117O11P — CID 138127995

About [3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate

[3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate (PubChem CID 138127995) has the molecular formula C62H117O11P and a molecular weight of 1069.58 g/mol. Its IUPAC name is [3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
• PubChem CID: 138127995
• Molecular Formula: C62H117O11P
• Molecular Weight: 1069.58 g/mol
• Exact Mass: 1068.83
• IUPAC Name: [3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C62H117O11P/c1-4-7-10-13-16-19-22-25-27-29-31-34-36-39-42-45-48-51-60(64)69-55-59(73-62(66)53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2)57-71-74(67,68)70-56-58(54-63)72-61(65)52-49-46-43-40-37-33-24-21-18-15-12-9-6-3/h25-28,58-59,63H,4-24,29-57H2,1-3H3,(H,67,68)/b27-25-,28-26-
• InChIKey: BMAARQKJZUOOBE-LBXGSASVSA-N
• XLogP: 18.60
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 59
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1069.58
LogP ≤ 5	18.60
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 [3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate?

The IUPAC name of [3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate (CID 138127995) is [3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate.

What is the SMILES notation for [3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate?

The canonical SMILES for [3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate?

The InChIKey is BMAARQKJZUOOBE-LBXGSASVSA-N. The full InChI is InChI=1S/C62H117O11P/c1-4-7-10-13-16-19-22-25-27-29-31-34-36-39-42-45-48-51-60(64)69-55-59(73-62(66)53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2)57-71-74(67,68)70-56-58(54-63)72-61(65)52-49-46-43-40-37-33-24-21-18-15-12-9-6-3/h25-28,58-59,63H,4-24,29-57H2,1-3H3,(H,67,68)/b27-25-,28-26-.

What are the key properties of [3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate?

[3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate has a molecular weight of 1069.58 g/mol, XLogP of 18.60, 59 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate is sourced from PubChem (CID 138127995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).