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

C60H113O11P — CID 138292285

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

[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate (PubChem CID 138292285) has the molecular formula C60H113O11P and a molecular weight of 1041.53 g/mol. Its IUPAC name is [3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate.

Molecular Properties

• Compound Name: [3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate
• PubChem CID: 138292285
• Molecular Formula: C60H113O11P
• Molecular Weight: 1041.53 g/mol
• Exact Mass: 1040.80
• IUPAC Name: [3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C60H113O11P/c1-4-7-10-13-16-19-22-25-27-28-30-32-34-37-40-43-46-49-58(62)67-53-57(71-60(64)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)55-69-72(65,66)68-54-56(52-61)70-59(63)50-47-44-41-38-35-31-24-21-18-15-12-9-6-3/h21,24,26,29,56-57,61H,4-20,22-23,25,27-28,30-55H2,1-3H3,(H,65,66)/b24-21-,29-26-
• InChIKey: WVNMCYLFHQEKFQ-HDILRKKHSA-N
• XLogP: 17.82
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 57
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.53
LogP ≤ 5	17.82
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] icosanoate?

The IUPAC name of [3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate (CID 138292285) is [3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate.

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

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

The InChIKey is WVNMCYLFHQEKFQ-HDILRKKHSA-N. The full InChI is InChI=1S/C60H113O11P/c1-4-7-10-13-16-19-22-25-27-28-30-32-34-37-40-43-46-49-58(62)67-53-57(71-60(64)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)55-69-72(65,66)68-54-56(52-61)70-59(63)50-47-44-41-38-35-31-24-21-18-15-12-9-6-3/h21,24,26,29,56-57,61H,4-20,22-23,25,27-28,30-55H2,1-3H3,(H,65,66)/b24-21-,29-26-.

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

[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate has a molecular weight of 1041.53 g/mol, XLogP of 17.82, 57 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] icosanoate is sourced from PubChem (CID 138292285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).