[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate

C58H109O11P — CID 138236577

About [3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate

[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate (PubChem CID 138236577) has the molecular formula C58H109O11P and a molecular weight of 1013.47 g/mol. Its IUPAC name is [3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
• PubChem CID: 138236577
• Molecular Formula: C58H109O11P
• Molecular Weight: 1013.47 g/mol
• Exact Mass: 1012.77
• IUPAC Name: [3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C58H109O11P/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-56(60)65-51-55(69-58(62)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)53-67-70(63,64)66-52-54(50-59)68-57(61)48-45-42-39-36-33-29-24-21-18-15-12-9-6-3/h21,24,26,28,54-55,59H,4-20,22-23,25,27,29-53H2,1-3H3,(H,63,64)/b24-21-,28-26-
• InChIKey: PLFUABSMAVXFFP-AWOVZMASSA-N
• XLogP: 17.04
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 55
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.47
LogP ≤ 5	17.04
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-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate?

The IUPAC name of [3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate (CID 138236577) is [3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate.

What is the SMILES notation for [3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate?

The canonical SMILES for [3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate is CCCCCC/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate?

The InChIKey is PLFUABSMAVXFFP-AWOVZMASSA-N. The full InChI is InChI=1S/C58H109O11P/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-56(60)65-51-55(69-58(62)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)53-67-70(63,64)66-52-54(50-59)68-57(61)48-45-42-39-36-33-29-24-21-18-15-12-9-6-3/h21,24,26,28,54-55,59H,4-20,22-23,25,27,29-53H2,1-3H3,(H,63,64)/b24-21-,28-26-.

What are the key properties of [3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate?

[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate has a molecular weight of 1013.47 g/mol, XLogP of 17.04, 55 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate is sourced from PubChem (CID 138236577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).