[3-[[3-[[3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-tetracos-15-enoate

C49H90O15P2 — CID 165189861

About [3-[[3-[[3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-tetracos-15-enoate

[3-[[3-[[3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-tetracos-15-enoate (PubChem CID 165189861) has the molecular formula C49H90O15P2 and a molecular weight of 981.19 g/mol. Its IUPAC name is [3-[[3-[[3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [3-[[3-[[3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-tetracos-15-enoate
• PubChem CID: 165189861
• Molecular Formula: C49H90O15P2
• Molecular Weight: 981.19 g/mol
• Exact Mass: 980.58
• IUPAC Name: [3-[[3-[[3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-tetracos-15-enoate
• SMILES: CC/C=C/C=C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C49H90O15P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-49(54)60-40-46(51)42-62-66(57,58)64-44-47(52)43-63-65(55,56)61-41-45(50)39-59-48(53)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h6,8,10,12,14,16-18,45-47,50-52H,3-5,7,9,11,13,15,19-44H2,1-2H3,(H,55,56)(H,57,58)/b8-6+,12-10+,16-14-,18-17+
• InChIKey: BKFNITRAOBNAMG-MXEWZZQJSA-N
• XLogP: 11.61
• TPSA: 224.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 48
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.19
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-tetracos-15-enoate?

The IUPAC name of [3-[[3-[[3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-tetracos-15-enoate (CID 165189861) is [3-[[3-[[3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-tetracos-15-enoate.

What is the SMILES notation for [3-[[3-[[3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-tetracos-15-enoate?

The canonical SMILES for [3-[[3-[[3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-tetracos-15-enoate is CC/C=C/C=C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of [3-[[3-[[3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-tetracos-15-enoate?

The InChIKey is BKFNITRAOBNAMG-MXEWZZQJSA-N. The full InChI is InChI=1S/C49H90O15P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-49(54)60-40-46(51)42-62-66(57,58)64-44-47(52)43-63-65(55,56)61-41-45(50)39-59-48(53)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h6,8,10,12,14,16-18,45-47,50-52H,3-5,7,9,11,13,15,19-44H2,1-2H3,(H,55,56)(H,57,58)/b8-6+,12-10+,16-14-,18-17+.

What are the key properties of [3-[[3-[[3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-tetracos-15-enoate?

[3-[[3-[[3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-tetracos-15-enoate has a molecular weight of 981.19 g/mol, XLogP of 11.61, 48 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[[3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-tetracos-15-enoate is sourced from PubChem (CID 165189861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).