[1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-henicos-11-enoate

C33H63O10P — CID 138306029

About [1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-henicos-11-enoate

[1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-henicos-11-enoate (PubChem CID 138306029) has the molecular formula C33H63O10P and a molecular weight of 650.83 g/mol. Its IUPAC name is [1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-henicos-11-enoate.

Molecular Properties

• Compound Name: [1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-henicos-11-enoate
• PubChem CID: 138306029
• Molecular Formula: C33H63O10P
• Molecular Weight: 650.83 g/mol
• Exact Mass: 650.42
• IUPAC Name: [1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-henicos-11-enoate
• SMILES: CCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCC
• InChI: InChI=1S/C33H63O10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-33(37)43-31(27-35)29-41-44(38,39)40-28-30(26-34)42-32(36)24-22-6-4-2/h13-14,30-31,34-35H,3-12,15-29H2,1-2H3,(H,38,39)/b14-13-
• InChIKey: YLUAEYMNQWPWFW-YPKPFQOOSA-N
• XLogP: 7.72
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 32
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.83
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of [1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-henicos-11-enoate?

The IUPAC name of [1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-henicos-11-enoate (CID 138306029) is [1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-henicos-11-enoate.

What is the SMILES notation for [1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-henicos-11-enoate?

The canonical SMILES for [1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-henicos-11-enoate is CCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCC.

What is the InChIKey of [1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-henicos-11-enoate?

The InChIKey is YLUAEYMNQWPWFW-YPKPFQOOSA-N. The full InChI is InChI=1S/C33H63O10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-33(37)43-31(27-35)29-41-44(38,39)40-28-30(26-34)42-32(36)24-22-6-4-2/h13-14,30-31,34-35H,3-12,15-29H2,1-2H3,(H,38,39)/b14-13-.

What are the key properties of [1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-henicos-11-enoate?

[1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-henicos-11-enoate has a molecular weight of 650.83 g/mol, XLogP of 7.72, 32 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-henicos-11-enoate is sourced from PubChem (CID 138306029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).