(1-phosphonooxy-3-tricosanoyloxypropan-2-yl) (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate

C50H91O8P — CID 138134063

About (1-phosphonooxy-3-tricosanoyloxypropan-2-yl) (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate

(1-phosphonooxy-3-tricosanoyloxypropan-2-yl) (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate (PubChem CID 138134063) has the molecular formula C50H91O8P and a molecular weight of 851.24 g/mol. Its IUPAC name is (1-phosphonooxy-3-tricosanoyloxypropan-2-yl) (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate.

Molecular Properties

• Compound Name: (1-phosphonooxy-3-tricosanoyloxypropan-2-yl) (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate
• PubChem CID: 138134063
• Molecular Formula: C50H91O8P
• Molecular Weight: 851.24 g/mol
• Exact Mass: 850.65
• IUPAC Name: (1-phosphonooxy-3-tricosanoyloxypropan-2-yl) (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C50H91O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50(52)58-48(47-57-59(53,54)55)46-56-49(51)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,48H,3-4,6,8-10,12,14-16,18,20-22,24,26-47H2,1-2H3,(H2,53,54,55)/b7-5-,13-11-,19-17-,25-23-
• InChIKey: CENBQZGZUQBHHP-PEDPXMNESA-N
• XLogP: 15.47
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.24
LogP ≤ 5	15.47
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-tricosanoyloxypropan-2-yl) (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate?

The IUPAC name of (1-phosphonooxy-3-tricosanoyloxypropan-2-yl) (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate (CID 138134063) is (1-phosphonooxy-3-tricosanoyloxypropan-2-yl) (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate.

What is the SMILES notation for (1-phosphonooxy-3-tricosanoyloxypropan-2-yl) (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate?

The canonical SMILES for (1-phosphonooxy-3-tricosanoyloxypropan-2-yl) (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of (1-phosphonooxy-3-tricosanoyloxypropan-2-yl) (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate?

The InChIKey is CENBQZGZUQBHHP-PEDPXMNESA-N. The full InChI is InChI=1S/C50H91O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50(52)58-48(47-57-59(53,54)55)46-56-49(51)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,48H,3-4,6,8-10,12,14-16,18,20-22,24,26-47H2,1-2H3,(H2,53,54,55)/b7-5-,13-11-,19-17-,25-23-.

What are the key properties of (1-phosphonooxy-3-tricosanoyloxypropan-2-yl) (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate?

(1-phosphonooxy-3-tricosanoyloxypropan-2-yl) (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate has a molecular weight of 851.24 g/mol, XLogP of 15.47, 45 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-phosphonooxy-3-tricosanoyloxypropan-2-yl) (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate is sourced from PubChem (CID 138134063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).