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

C40H67O9P — CID 156970338

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

[(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate (PubChem CID 156970338) has the molecular formula C40H67O9P and a molecular weight of 722.94 g/mol. Its IUPAC name is [(2R)-2-(12-methyltetradecanoyloxy)-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-methyltetradecanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate
• PubChem CID: 156970338
• Molecular Formula: C40H67O9P
• Molecular Weight: 722.94 g/mol
• Exact Mass: 722.45
• IUPAC Name: [(2R)-2-(12-methyltetradecanoyloxy)-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)CC
• InChI: InChI=1S/C40H67O9P/c1-4-6-23-29-37-38(49-37)30-25-20-16-11-9-7-8-10-12-17-21-26-31-39(41)46-33-36(34-47-50(43,44)45)48-40(42)32-27-22-18-14-13-15-19-24-28-35(3)5-2/h6,8-11,17,20-21,23,25,35-38H,4-5,7,12-16,18-19,22,24,26-34H2,1-3H3,(H2,43,44,45)/b10-8-,11-9-,21-17-,23-6-,25-20-/t35?,36-,37?,38?/m1/s1
• InChIKey: BZEOBRPEJLMNBV-WSIGZXCHSA-N
• XLogP: 10.19
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.94
LogP ≤ 5	10.19
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-methyltetradecanoyloxy)-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-methyltetradecanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate (CID 156970338) is [(2R)-2-(12-methyltetradecanoyloxy)-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-methyltetradecanoyloxy)-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-methyltetradecanoyloxy)-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)CC.

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

The InChIKey is BZEOBRPEJLMNBV-WSIGZXCHSA-N. The full InChI is InChI=1S/C40H67O9P/c1-4-6-23-29-37-38(49-37)30-25-20-16-11-9-7-8-10-12-17-21-26-31-39(41)46-33-36(34-47-50(43,44)45)48-40(42)32-27-22-18-14-13-15-19-24-28-35(3)5-2/h6,8-11,17,20-21,23,25,35-38H,4-5,7,12-16,18-19,22,24,26-34H2,1-3H3,(H2,43,44,45)/b10-8-,11-9-,21-17-,23-6-,25-20-/t35?,36-,37?,38?/m1/s1.

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

[(2R)-2-(12-methyltetradecanoyloxy)-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 722.94 g/mol, XLogP of 10.19, 32 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-(12-methyltetradecanoyloxy)-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 156970338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).