[1-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

C38H68O5 — CID 138227086

About [1-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

[1-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 138227086) has the molecular formula C38H68O5 and a molecular weight of 604.96 g/mol. Its IUPAC name is [1-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [1-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 138227086
• Molecular Formula: C38H68O5
• Molecular Weight: 604.96 g/mol
• Exact Mass: 604.51
• IUPAC Name: [1-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCC/C=C\CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C38H68O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(41)43-36(34-39)35-42-37(40)32-30-28-26-24-14-12-10-8-6-4-2/h8,10-11,13,16-17,36,39H,3-7,9,12,14-15,18-35H2,1-2H3/b10-8-,13-11-,17-16-
• InChIKey: OHPSZFBKSYGWOE-MHAZYDJISA-N
• XLogP: 10.89
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 32
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.96
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [1-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (CID 138227086) is [1-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [1-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [1-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is CCC/C=C\CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [1-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is OHPSZFBKSYGWOE-MHAZYDJISA-N. The full InChI is InChI=1S/C38H68O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(41)43-36(34-39)35-42-37(40)32-30-28-26-24-14-12-10-8-6-4-2/h8,10-11,13,16-17,36,39H,3-7,9,12,14-15,18-35H2,1-2H3/b10-8-,13-11-,17-16-.

What are the key properties of [1-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

[1-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 604.96 g/mol, XLogP of 10.89, 32 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 138227086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).