[(2R)-2-[(E)-4-hydroxy-7-oxohept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate

C28H49O10P — CID 134812515

About [(2R)-2-[(E)-4-hydroxy-7-oxohept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate

[(2R)-2-[(E)-4-hydroxy-7-oxohept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate (PubChem CID 134812515) has the molecular formula C28H49O10P and a molecular weight of 576.66 g/mol. Its IUPAC name is [(2R)-2-[(E)-4-hydroxy-7-oxohept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[(E)-4-hydroxy-7-oxohept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate
• PubChem CID: 134812515
• Molecular Formula: C28H49O10P
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.31
• IUPAC Name: [(2R)-2-[(E)-4-hydroxy-7-oxohept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC(O)/C=C/C=O
• InChI: InChI=1S/C28H49O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(31)36-23-26(24-37-39(33,34)35)38-28(32)21-20-25(30)18-17-22-29/h9-10,17-18,22,25-26,30H,2-8,11-16,19-21,23-24H2,1H3,(H2,33,34,35)/b10-9-,18-17+/t25?,26-/m1/s1
• InChIKey: YPUMXOJPZSOXNO-OFUPOGHISA-N
• XLogP: 5.48
• TPSA: 156.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(E)-4-hydroxy-7-oxohept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate?

The IUPAC name of [(2R)-2-[(E)-4-hydroxy-7-oxohept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate (CID 134812515) is [(2R)-2-[(E)-4-hydroxy-7-oxohept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate.

What is the SMILES notation for [(2R)-2-[(E)-4-hydroxy-7-oxohept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate?

The canonical SMILES for [(2R)-2-[(E)-4-hydroxy-7-oxohept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC(O)/C=C/C=O.

What is the InChIKey of [(2R)-2-[(E)-4-hydroxy-7-oxohept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate?

The InChIKey is YPUMXOJPZSOXNO-OFUPOGHISA-N. The full InChI is InChI=1S/C28H49O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(31)36-23-26(24-37-39(33,34)35)38-28(32)21-20-25(30)18-17-22-29/h9-10,17-18,22,25-26,30H,2-8,11-16,19-21,23-24H2,1H3,(H2,33,34,35)/b10-9-,18-17+/t25?,26-/m1/s1.

What are the key properties of [(2R)-2-[(E)-4-hydroxy-7-oxohept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate?

[(2R)-2-[(E)-4-hydroxy-7-oxohept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate has a molecular weight of 576.66 g/mol, XLogP of 5.48, 26 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(E)-4-hydroxy-7-oxohept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 134812515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).