[(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] henicosanoate

C42H78O6 — CID 157004660

About [(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] henicosanoate

[(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] henicosanoate (PubChem CID 157004660) has the molecular formula C42H78O6 and a molecular weight of 679.08 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] henicosanoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] henicosanoate
• PubChem CID: 157004660
• Molecular Formula: C42H78O6
• Molecular Weight: 679.08 g/mol
• Exact Mass: 678.58
• IUPAC Name: [(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] henicosanoate
• SMILES: CCCCC/C=C\CC1OC1CCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C42H78O6/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-26-30-34-41(44)46-36-38(43)37-47-42(45)35-31-27-23-25-29-33-40-39(48-40)32-28-24-10-8-6-4-2/h24,28,38-40,43H,3-23,25-27,29-37H2,1-2H3/b28-24-/t38-,39?,40?/m1/s1
• InChIKey: GVVKMCHXJLQHJO-XCHPFGLOSA-N
• XLogP: 11.89
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.08
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] henicosanoate?

The IUPAC name of [(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] henicosanoate (CID 157004660) is [(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] henicosanoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] henicosanoate?

The canonical SMILES for [(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] henicosanoate is CCCCC/C=C\CC1OC1CCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] henicosanoate?

The InChIKey is GVVKMCHXJLQHJO-XCHPFGLOSA-N. The full InChI is InChI=1S/C42H78O6/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-26-30-34-41(44)46-36-38(43)37-47-42(45)35-31-27-23-25-29-33-40-39(48-40)32-28-24-10-8-6-4-2/h24,28,38-40,43H,3-23,25-27,29-37H2,1-2H3/b28-24-/t38-,39?,40?/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] henicosanoate?

[(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] henicosanoate has a molecular weight of 679.08 g/mol, XLogP of 11.89, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] henicosanoate is sourced from PubChem (CID 157004660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).