[1-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate

C75H140O17P2 — CID 138181678

About [1-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate

[1-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate (PubChem CID 138181678) has the molecular formula C75H140O17P2 and a molecular weight of 1375.88 g/mol. Its IUPAC name is [1-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [1-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
• PubChem CID: 138181678
• Molecular Formula: C75H140O17P2
• Molecular Weight: 1375.88 g/mol
• Exact Mass: 1374.96
• IUPAC Name: [1-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C75H140O17P2/c1-5-9-13-17-21-25-29-32-34-37-41-44-48-52-56-60-73(78)86-66-71(92-75(80)62-58-54-50-46-42-38-35-33-30-26-22-18-14-10-6-2)68-90-94(83,84)88-64-69(76)63-87-93(81,82)89-67-70(91-74(79)61-57-53-49-45-39-28-24-20-16-12-8-4)65-85-72(77)59-55-51-47-43-40-36-31-27-23-19-15-11-7-3/h21,25,32-35,69-71,76H,5-20,22-24,26-31,36-68H2,1-4H3,(H,81,82)(H,83,84)/b25-21-,34-32-,35-33-
• InChIKey: IWGASJCDFKKQRB-IFRVJLNESA-N
• XLogP: 21.56
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 73
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1375.88
LogP ≤ 5	21.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate?

The IUPAC name of [1-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate (CID 138181678) is [1-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate.

What is the SMILES notation for [1-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate?

The canonical SMILES for [1-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [1-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate?

The InChIKey is IWGASJCDFKKQRB-IFRVJLNESA-N. The full InChI is InChI=1S/C75H140O17P2/c1-5-9-13-17-21-25-29-32-34-37-41-44-48-52-56-60-73(78)86-66-71(92-75(80)62-58-54-50-46-42-38-35-33-30-26-22-18-14-10-6-2)68-90-94(83,84)88-64-69(76)63-87-93(81,82)89-67-70(91-74(79)61-57-53-49-45-39-28-24-20-16-12-8-4)65-85-72(77)59-55-51-47-43-40-36-31-27-23-19-15-11-7-3/h21,25,32-35,69-71,76H,5-20,22-24,26-31,36-68H2,1-4H3,(H,81,82)(H,83,84)/b25-21-,34-32-,35-33-.

What are the key properties of [1-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate?

[1-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate has a molecular weight of 1375.88 g/mol, XLogP of 21.56, 73 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 138181678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).