[1-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] octadecanoate

C54H101O11P — CID 138283881

About [1-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] octadecanoate

[1-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] octadecanoate (PubChem CID 138283881) has the molecular formula C54H101O11P and a molecular weight of 957.36 g/mol. Its IUPAC name is [1-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] octadecanoate.

Molecular Properties

• Compound Name: [1-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] octadecanoate
• PubChem CID: 138283881
• Molecular Formula: C54H101O11P
• Molecular Weight: 957.36 g/mol
• Exact Mass: 956.71
• IUPAC Name: [1-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] octadecanoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)OC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H101O11P/c1-4-7-10-13-16-19-22-24-25-27-30-33-36-39-42-45-54(58)65-51(47-61-52(56)43-40-37-34-31-28-21-18-15-12-9-6-3)49-63-66(59,60)62-48-50(46-55)64-53(57)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h15,18,20,23,50-51,55H,4-14,16-17,19,21-22,24-49H2,1-3H3,(H,59,60)/b18-15-,23-20-
• InChIKey: VUZJFUBQURSYLE-XCUCQOFMSA-N
• XLogP: 15.48
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 51
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.36
LogP ≤ 5	15.48
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-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] octadecanoate?

The IUPAC name of [1-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] octadecanoate (CID 138283881) is [1-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] octadecanoate.

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

The canonical SMILES for [1-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] octadecanoate is CCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)OC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] octadecanoate?

The InChIKey is VUZJFUBQURSYLE-XCUCQOFMSA-N. The full InChI is InChI=1S/C54H101O11P/c1-4-7-10-13-16-19-22-24-25-27-30-33-36-39-42-45-54(58)65-51(47-61-52(56)43-40-37-34-31-28-21-18-15-12-9-6-3)49-63-66(59,60)62-48-50(46-55)64-53(57)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h15,18,20,23,50-51,55H,4-14,16-17,19,21-22,24-49H2,1-3H3,(H,59,60)/b18-15-,23-20-.

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

[1-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] octadecanoate has a molecular weight of 957.36 g/mol, XLogP of 15.48, 51 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] octadecanoate is sourced from PubChem (CID 138283881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).