[1-[hydroxy(methoxy)phosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate

C54H103O8P — CID 138124913

About [1-[hydroxy(methoxy)phosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate

[1-[hydroxy(methoxy)phosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate (PubChem CID 138124913) has the molecular formula C54H103O8P and a molecular weight of 911.38 g/mol. Its IUPAC name is [1-[hydroxy(methoxy)phosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate.

Molecular Properties

• Compound Name: [1-[hydroxy(methoxy)phosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate
• PubChem CID: 138124913
• Molecular Formula: C54H103O8P
• Molecular Weight: 911.38 g/mol
• Exact Mass: 910.74
• IUPAC Name: [1-[hydroxy(methoxy)phosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C54H103O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-45-47-49-54(56)62-52(51-61-63(57,58)59-3)50-60-53(55)48-46-44-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-5-2/h16,18,22,24,52H,4-15,17,19-21,23,25-51H2,1-3H3,(H,57,58)/b18-16-,24-22-
• InChIKey: BCJUGQLFBCBGBQ-MYSACRKYSA-N
• XLogP: 17.74
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 51
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.38
LogP ≤ 5	17.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[hydroxy(methoxy)phosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate?

The IUPAC name of [1-[hydroxy(methoxy)phosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate (CID 138124913) is [1-[hydroxy(methoxy)phosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate.

What is the SMILES notation for [1-[hydroxy(methoxy)phosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate?

The canonical SMILES for [1-[hydroxy(methoxy)phosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC.

What is the InChIKey of [1-[hydroxy(methoxy)phosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate?

The InChIKey is BCJUGQLFBCBGBQ-MYSACRKYSA-N. The full InChI is InChI=1S/C54H103O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-45-47-49-54(56)62-52(51-61-63(57,58)59-3)50-60-53(55)48-46-44-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-5-2/h16,18,22,24,52H,4-15,17,19-21,23,25-51H2,1-3H3,(H,57,58)/b18-16-,24-22-.

What are the key properties of [1-[hydroxy(methoxy)phosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate?

[1-[hydroxy(methoxy)phosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate has a molecular weight of 911.38 g/mol, XLogP of 17.74, 51 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy(methoxy)phosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate is sourced from PubChem (CID 138124913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).