[1-hydroxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propan-2-yl] (Z)-nonadec-9-enoate

C50H94O4 — CID 164506711

About [1-hydroxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propan-2-yl] (Z)-nonadec-9-enoate

[1-hydroxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propan-2-yl] (Z)-nonadec-9-enoate (PubChem CID 164506711) has the molecular formula C50H94O4 and a molecular weight of 759.30 g/mol. Its IUPAC name is [1-hydroxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propan-2-yl] (Z)-nonadec-9-enoate.

Molecular Properties

• Compound Name: [1-hydroxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propan-2-yl] (Z)-nonadec-9-enoate
• PubChem CID: 164506711
• Molecular Formula: C50H94O4
• Molecular Weight: 759.30 g/mol
• Exact Mass: 758.72
• IUPAC Name: [1-hydroxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propan-2-yl] (Z)-nonadec-9-enoate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C50H94O4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-53-48-49(47-51)54-50(52)45-43-41-39-37-35-33-31-20-18-16-14-12-10-8-6-4-2/h15,17,20-22,31,49,51H,3-14,16,18-19,23-30,32-48H2,1-2H3/b17-15-,22-21-,31-20-
• InChIKey: ZSMDKZVPDBNDEL-QYLHIYOCSA-N
• XLogP: 16.05
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 45
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.30
LogP ≤ 5	16.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propan-2-yl] (Z)-nonadec-9-enoate?

The IUPAC name of [1-hydroxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propan-2-yl] (Z)-nonadec-9-enoate (CID 164506711) is [1-hydroxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propan-2-yl] (Z)-nonadec-9-enoate.

What is the SMILES notation for [1-hydroxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propan-2-yl] (Z)-nonadec-9-enoate?

The canonical SMILES for [1-hydroxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propan-2-yl] (Z)-nonadec-9-enoate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [1-hydroxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propan-2-yl] (Z)-nonadec-9-enoate?

The InChIKey is ZSMDKZVPDBNDEL-QYLHIYOCSA-N. The full InChI is InChI=1S/C50H94O4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-53-48-49(47-51)54-50(52)45-43-41-39-37-35-33-31-20-18-16-14-12-10-8-6-4-2/h15,17,20-22,31,49,51H,3-14,16,18-19,23-30,32-48H2,1-2H3/b17-15-,22-21-,31-20-.

What are the key properties of [1-hydroxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propan-2-yl] (Z)-nonadec-9-enoate?

[1-hydroxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propan-2-yl] (Z)-nonadec-9-enoate has a molecular weight of 759.30 g/mol, XLogP of 16.05, 45 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hydroxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propan-2-yl] (Z)-nonadec-9-enoate is sourced from PubChem (CID 164506711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).