(1-acetyloxy-3-phosphonooxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C27H41O8P — CID 138274648

About (1-acetyloxy-3-phosphonooxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

(1-acetyloxy-3-phosphonooxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 138274648) has the molecular formula C27H41O8P and a molecular weight of 524.59 g/mol. Its IUPAC name is (1-acetyloxy-3-phosphonooxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: (1-acetyloxy-3-phosphonooxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 138274648
• Molecular Formula: C27H41O8P
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.25
• IUPAC Name: (1-acetyloxy-3-phosphonooxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(C)=O)COP(=O)(O)O
• InChI: InChI=1S/C27H41O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(29)35-26(23-33-25(2)28)24-34-36(30,31)32/h4-5,7-8,10-11,13-14,16-17,19-20,26H,3,6,9,12,15,18,21-24H2,1-2H3,(H2,30,31,32)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
• InChIKey: USGJMMTXDKFHEK-JDPCYWKWSA-N
• XLogP: 6.05
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-3-phosphonooxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of (1-acetyloxy-3-phosphonooxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 138274648) is (1-acetyloxy-3-phosphonooxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for (1-acetyloxy-3-phosphonooxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for (1-acetyloxy-3-phosphonooxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(C)=O)COP(=O)(O)O.

What is the InChIKey of (1-acetyloxy-3-phosphonooxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is USGJMMTXDKFHEK-JDPCYWKWSA-N. The full InChI is InChI=1S/C27H41O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(29)35-26(23-33-25(2)28)24-34-36(30,31)32/h4-5,7-8,10-11,13-14,16-17,19-20,26H,3,6,9,12,15,18,21-24H2,1-2H3,(H2,30,31,32)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-.

What are the key properties of (1-acetyloxy-3-phosphonooxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

(1-acetyloxy-3-phosphonooxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 524.59 g/mol, XLogP of 6.05, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-acetyloxy-3-phosphonooxypropan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 138274648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).