(2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl (9Z,12Z,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate

C21H35O8P — CID 11711987

About (2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl (9Z,12Z,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate

(2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl (9Z,12Z,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate (PubChem CID 11711987) has the molecular formula C21H35O8P and a molecular weight of 446.48 g/mol. Its IUPAC name is (2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl (9Z,12Z,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate.

Molecular Properties

• Compound Name: (2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl (9Z,12Z,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate
• PubChem CID: 11711987
• Molecular Formula: C21H35O8P
• Molecular Weight: 446.48 g/mol
• Exact Mass: 446.21
• IUPAC Name: (2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl (9Z,12Z,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate
• SMILES: CCC(/C=C/C=C\C/C=C\CCCCCCCC(=O)OCC1COP(=O)(O)O1)OO
• InChI: InChI=1S/C21H35O8P/c1-2-19(28-23)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(22)26-17-20-18-27-30(24,25)29-20/h3,5,9,11,13,15,19-20,23H,2,4,6-8,10,12,14,16-18H2,1H3,(H,24,25)/b5-3-,11-9-,15-13+
• InChIKey: GJQABAQVDPJZLB-CGLYFWTESA-N
• XLogP: 5.10
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.48
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl (9Z,12Z,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate?

The IUPAC name of (2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl (9Z,12Z,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate (CID 11711987) is (2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl (9Z,12Z,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate.

What is the SMILES notation for (2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl (9Z,12Z,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate?

The canonical SMILES for (2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl (9Z,12Z,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate is CCC(/C=C/C=C\C/C=C\CCCCCCCC(=O)OCC1COP(=O)(O)O1)OO.

What is the InChIKey of (2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl (9Z,12Z,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate?

The InChIKey is GJQABAQVDPJZLB-CGLYFWTESA-N. The full InChI is InChI=1S/C21H35O8P/c1-2-19(28-23)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(22)26-17-20-18-27-30(24,25)29-20/h3,5,9,11,13,15,19-20,23H,2,4,6-8,10,12,14,16-18H2,1H3,(H,24,25)/b5-3-,11-9-,15-13+.

What are the key properties of (2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl (9Z,12Z,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate?

(2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl (9Z,12Z,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate has a molecular weight of 446.48 g/mol, XLogP of 5.10, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl (9Z,12Z,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate is sourced from PubChem (CID 11711987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).