[(2R)-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] pentadecanoate

C38H67O9P — CID 156966512

About [(2R)-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] pentadecanoate

[(2R)-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] pentadecanoate (PubChem CID 156966512) has the molecular formula C38H67O9P and a molecular weight of 698.92 g/mol. Its IUPAC name is [(2R)-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] pentadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] pentadecanoate
• PubChem CID: 156966512
• Molecular Formula: C38H67O9P
• Molecular Weight: 698.92 g/mol
• Exact Mass: 698.45
• IUPAC Name: [(2R)-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] pentadecanoate
• SMILES: CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C38H67O9P/c1-3-5-7-9-11-12-13-14-15-18-22-26-30-37(39)44-32-34(33-45-48(41,42)43)46-38(40)31-27-23-19-16-17-21-25-29-36-35(47-36)28-24-20-10-8-6-4-2/h16,19-21,24-25,34-36H,3-15,17-18,22-23,26-33H2,1-2H3,(H2,41,42,43)/b19-16-,24-20-,25-21-/t34-,35?,36?/m1/s1
• InChIKey: NISPRNXIVBSVSE-YFFHIXPTSA-N
• XLogP: 10.00
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.92
LogP ≤ 5	10.00
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-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] pentadecanoate?

The IUPAC name of [(2R)-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] pentadecanoate (CID 156966512) is [(2R)-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] pentadecanoate.

What is the SMILES notation for [(2R)-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] pentadecanoate?

The canonical SMILES for [(2R)-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] pentadecanoate is CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] pentadecanoate?

The InChIKey is NISPRNXIVBSVSE-YFFHIXPTSA-N. The full InChI is InChI=1S/C38H67O9P/c1-3-5-7-9-11-12-13-14-15-18-22-26-30-37(39)44-32-34(33-45-48(41,42)43)46-38(40)31-27-23-19-16-17-21-25-29-36-35(47-36)28-24-20-10-8-6-4-2/h16,19-21,24-25,34-36H,3-15,17-18,22-23,26-33H2,1-2H3,(H2,41,42,43)/b19-16-,24-20-,25-21-/t34-,35?,36?/m1/s1.

What are the key properties of [(2R)-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] pentadecanoate?

[(2R)-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] pentadecanoate has a molecular weight of 698.92 g/mol, XLogP of 10.00, 33 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxy-3-phosphonooxypropyl] pentadecanoate is sourced from PubChem (CID 156966512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).