[(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (Z)-octadec-11-enoate

C41H71O9P — CID 156967034

About [(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (Z)-octadec-11-enoate

[(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (Z)-octadec-11-enoate (PubChem CID 156967034) has the molecular formula C41H71O9P and a molecular weight of 738.98 g/mol. Its IUPAC name is [(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (Z)-octadec-11-enoate.

Molecular Properties

• Compound Name: [(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (Z)-octadec-11-enoate
• PubChem CID: 156967034
• Molecular Formula: C41H71O9P
• Molecular Weight: 738.98 g/mol
• Exact Mass: 738.48
• IUPAC Name: [(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (Z)-octadec-11-enoate
• SMILES: CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C41H71O9P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-30-34-41(43)49-37(36-48-51(44,45)46)35-47-40(42)33-29-26-25-28-32-39-38(50-39)31-27-23-21-19-12-10-8-6-4-2/h12-14,19,23,25,27-28,37-39H,3-11,15-18,20-22,24,26,29-36H2,1-2H3,(H2,44,45,46)/b14-13-,19-12-,27-23-,28-25-/t37-,38?,39?/m1/s1
• InChIKey: FEONJJVRYFTDBE-MSOOELPYSA-N
• XLogP: 10.95
• TPSA: 131.89 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	10.95
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)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (Z)-octadec-11-enoate?

The IUPAC name of [(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (Z)-octadec-11-enoate (CID 156967034) is [(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (Z)-octadec-11-enoate.

What is the SMILES notation for [(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (Z)-octadec-11-enoate?

The canonical SMILES for [(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (Z)-octadec-11-enoate is CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC/C=C\CCCCCC.

What is the InChIKey of [(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (Z)-octadec-11-enoate?

The InChIKey is FEONJJVRYFTDBE-MSOOELPYSA-N. The full InChI is InChI=1S/C41H71O9P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-30-34-41(43)49-37(36-48-51(44,45)46)35-47-40(42)33-29-26-25-28-32-39-38(50-39)31-27-23-21-19-12-10-8-6-4-2/h12-14,19,23,25,27-28,37-39H,3-11,15-18,20-22,24,26,29-36H2,1-2H3,(H2,44,45,46)/b14-13-,19-12-,27-23-,28-25-/t37-,38?,39?/m1/s1.

What are the key properties of [(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (Z)-octadec-11-enoate?

[(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (Z)-octadec-11-enoate has a molecular weight of 738.98 g/mol, XLogP of 10.95, 35 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] (Z)-octadec-11-enoate is sourced from PubChem (CID 156967034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).