[(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate

C39H65O9P — CID 156970958

About [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate

[(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate (PubChem CID 156970958) has the molecular formula C39H65O9P and a molecular weight of 708.91 g/mol. Its IUPAC name is [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate
• PubChem CID: 156970958
• Molecular Formula: C39H65O9P
• Molecular Weight: 708.91 g/mol
• Exact Mass: 708.44
• IUPAC Name: [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate
• SMILES: CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC(C)C
• InChI: InChI=1S/C39H65O9P/c1-4-5-22-28-36-37(48-36)29-24-19-15-10-8-6-7-9-11-16-20-25-30-38(40)45-32-35(33-46-49(42,43)44)47-39(41)31-26-21-17-13-12-14-18-23-27-34(2)3/h5,7-10,16,19-20,22,24,34-37H,4,6,11-15,17-18,21,23,25-33H2,1-3H3,(H2,42,43,44)/b9-7-,10-8-,20-16-,22-5-,24-19-/t35-,36?,37?/m1/s1
• InChIKey: BAMSKXMFMBOUBP-LBLXQSCLSA-N
• XLogP: 9.80
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 31
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.91
LogP ≤ 5	9.80
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate?

The IUPAC name of [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate (CID 156970958) is [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate.

What is the SMILES notation for [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate?

The canonical SMILES for [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate is CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate?

The InChIKey is BAMSKXMFMBOUBP-LBLXQSCLSA-N. The full InChI is InChI=1S/C39H65O9P/c1-4-5-22-28-36-37(48-36)29-24-19-15-10-8-6-7-9-11-16-20-25-30-38(40)45-32-35(33-46-49(42,43)44)47-39(41)31-26-21-17-13-12-14-18-23-27-34(2)3/h5,7-10,16,19-20,22,24,34-37H,4,6,11-15,17-18,21,23,25-33H2,1-3H3,(H2,42,43,44)/b9-7-,10-8-,20-16-,22-5-,24-19-/t35-,36?,37?/m1/s1.

What are the key properties of [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate?

[(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate has a molecular weight of 708.91 g/mol, XLogP of 9.80, 31 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate is sourced from PubChem (CID 156970958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).