[(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate

C41H71O9P — CID 156971335

About [(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate

[(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate (PubChem CID 156971335) has the molecular formula C41H71O9P and a molecular weight of 738.98 g/mol. Its IUPAC name is [(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
• PubChem CID: 156971335
• Molecular Formula: C41H71O9P
• Molecular Weight: 738.98 g/mol
• Exact Mass: 738.48
• IUPAC Name: [(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
• SMILES: CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C41H71O9P/c1-4-5-25-31-38(42)32-27-22-18-14-10-8-12-15-19-23-28-33-40(43)48-35-39(36-49-51(45,46)47)50-41(44)34-29-24-20-16-11-7-6-9-13-17-21-26-30-37(2)3/h8,10,15,18-19,22,27,32,37,39H,4-7,9,11-14,16-17,20-21,23-26,28-31,33-36H2,1-3H3,(H2,45,46,47)/b10-8-,19-15-,22-18-,32-27+/t39-/m1/s1
• InChIKey: RURATDIPEREIEQ-VBKLDSRKSA-N
• XLogP: 10.99
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.98
LogP ≤ 5	10.99
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

The IUPAC name of [(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate (CID 156971335) is [(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate.

What is the SMILES notation for [(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

The canonical SMILES for [(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate is CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

The InChIKey is RURATDIPEREIEQ-VBKLDSRKSA-N. The full InChI is InChI=1S/C41H71O9P/c1-4-5-25-31-38(42)32-27-22-18-14-10-8-12-15-19-23-28-33-40(43)48-35-39(36-49-51(45,46)47)50-41(44)34-29-24-20-16-11-7-6-9-13-17-21-26-30-37(2)3/h8,10,15,18-19,22,27,32,37,39H,4-7,9,11-14,16-17,20-21,23-26,28-31,33-36H2,1-3H3,(H2,45,46,47)/b10-8-,19-15-,22-18-,32-27+/t39-/m1/s1.

What are the key properties of [(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

[(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate has a molecular weight of 738.98 g/mol, XLogP of 10.99, 35 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate is sourced from PubChem (CID 156971335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).