(1-phosphonooxy-3-tetracosanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate

C53H101O8P — CID 138265592

About (1-phosphonooxy-3-tetracosanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate

(1-phosphonooxy-3-tetracosanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate (PubChem CID 138265592) has the molecular formula C53H101O8P and a molecular weight of 897.36 g/mol. Its IUPAC name is (1-phosphonooxy-3-tetracosanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate.

Molecular Properties

• Compound Name: (1-phosphonooxy-3-tetracosanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate
• PubChem CID: 138265592
• Molecular Formula: C53H101O8P
• Molecular Weight: 897.36 g/mol
• Exact Mass: 896.72
• IUPAC Name: (1-phosphonooxy-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)O
• InChI: InChI=1S/C53H101O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-48-53(55)61-51(50-60-62(56,57)58)49-59-52(54)47-45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21,23,51H,3-14,16,18-20,22,24-50H2,1-2H3,(H2,56,57,58)/b17-15-,23-21-
• InChIKey: SWHVPXFWXUONLK-IUFKAHDJSA-N
• XLogP: 17.09
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.36
LogP ≤ 5	17.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-phosphonooxy-3-tetracosanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate?

The IUPAC name of (1-phosphonooxy-3-tetracosanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate (CID 138265592) is (1-phosphonooxy-3-tetracosanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate.

What is the SMILES notation for (1-phosphonooxy-3-tetracosanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate?

The canonical SMILES for (1-phosphonooxy-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)O.

What is the InChIKey of (1-phosphonooxy-3-tetracosanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate?

The InChIKey is SWHVPXFWXUONLK-IUFKAHDJSA-N. The full InChI is InChI=1S/C53H101O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-48-53(55)61-51(50-60-62(56,57)58)49-59-52(54)47-45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21,23,51H,3-14,16,18-20,22,24-50H2,1-2H3,(H2,56,57,58)/b17-15-,23-21-.

What are the key properties of (1-phosphonooxy-3-tetracosanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate?

(1-phosphonooxy-3-tetracosanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate has a molecular weight of 897.36 g/mol, XLogP of 17.09, 50 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-phosphonooxy-3-tetracosanoyloxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate is sourced from PubChem (CID 138265592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).