[(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate

C41H73O8P — CID 134743785

About [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate

[(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (PubChem CID 134743785) has the molecular formula C41H73O8P and a molecular weight of 725.00 g/mol. Its IUPAC name is [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
• PubChem CID: 134743785
• Molecular Formula: C41H73O8P
• Molecular Weight: 725.00 g/mol
• Exact Mass: 724.50
• IUPAC Name: [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
• SMILES: CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C41H73O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-25-14-12-10-8-6-4-2/h17-18,20-21,23-24,27,29,39H,3-16,19,22,25-26,28,30-38H2,1-2H3,(H2,44,45,46)/b18-17+,21-20+,24-23+,29-27+/t39-/m1/s1
• InChIKey: KHRVJTMAENRRBL-SNACUECRSA-N
• XLogP: 11.96
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.00
LogP ≤ 5	11.96
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 [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (CID 134743785) is [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate is CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The InChIKey is KHRVJTMAENRRBL-SNACUECRSA-N. The full InChI is InChI=1S/C41H73O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-25-14-12-10-8-6-4-2/h17-18,20-21,23-24,27,29,39H,3-16,19,22,25-26,28,30-38H2,1-2H3,(H2,44,45,46)/b18-17+,21-20+,24-23+,29-27+/t39-/m1/s1.

What are the key properties of [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

[(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate has a molecular weight of 725.00 g/mol, XLogP of 11.96, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 134743785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).