[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (Z)-docos-13-enoate

C52H95O9P — CID 165291114

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (Z)-docos-13-enoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (Z)-docos-13-enoate (PubChem CID 165291114) has the molecular formula C52H95O9P and a molecular weight of 895.30 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (Z)-docos-13-enoate
• PubChem CID: 165291114
• Molecular Formula: C52H95O9P
• Molecular Weight: 895.30 g/mol
• Exact Mass: 894.67
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (Z)-docos-13-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C52H95O9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43-45-58-48-51(49-60-62(56,57)59-47-50(54)46-53)61-52(55)44-42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23-24,50-51,53-54H,3-4,6,8-10,12,14-16,21-22,25-49H2,1-2H3,(H,56,57)/b7-5-,13-11-,19-17-,20-18-,24-23-
• InChIKey: RWLQAHSBLOPWQD-NQMBTPPKSA-N
• XLogP: 14.71
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 48
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.30
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (Z)-docos-13-enoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (Z)-docos-13-enoate (CID 165291114) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (Z)-docos-13-enoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (Z)-docos-13-enoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (Z)-docos-13-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (Z)-docos-13-enoate?

The InChIKey is RWLQAHSBLOPWQD-NQMBTPPKSA-N. The full InChI is InChI=1S/C52H95O9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43-45-58-48-51(49-60-62(56,57)59-47-50(54)46-53)61-52(55)44-42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23-24,50-51,53-54H,3-4,6,8-10,12,14-16,21-22,25-49H2,1-2H3,(H,56,57)/b7-5-,13-11-,19-17-,20-18-,24-23-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (Z)-docos-13-enoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (Z)-docos-13-enoate has a molecular weight of 895.30 g/mol, XLogP of 14.71, 48 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (Z)-docos-13-enoate is sourced from PubChem (CID 165291114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).