[(2S)-3-hydroxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate

C38H68O5 — CID 134754644

About [(2S)-3-hydroxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate

[(2S)-3-hydroxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate (PubChem CID 134754644) has the molecular formula C38H68O5 and a molecular weight of 604.96 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate
• PubChem CID: 134754644
• Molecular Formula: C38H68O5
• Molecular Weight: 604.96 g/mol
• Exact Mass: 604.51
• IUPAC Name: [(2S)-3-hydroxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C/CCCCC
• InChI: InChI=1S/C38H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-37(40)42-35-36(34-39)43-38(41)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h11-14,17-18,36,39H,3-10,15-16,19-35H2,1-2H3/b13-11+,14-12+,18-17+/t36-/m0/s1
• InChIKey: ODENAZGNDALURE-DRLBWUFXSA-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 [(2S)-3-hydroxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate?

The IUPAC name of [(2S)-3-hydroxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate (CID 134754644) is [(2S)-3-hydroxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate?

The canonical SMILES for [(2S)-3-hydroxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate is CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C/CCCCC.

What is the InChIKey of [(2S)-3-hydroxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate?

The InChIKey is ODENAZGNDALURE-DRLBWUFXSA-N. The full InChI is InChI=1S/C38H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-37(40)42-35-36(34-39)43-38(41)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h11-14,17-18,36,39H,3-10,15-16,19-35H2,1-2H3/b13-11+,14-12+,18-17+/t36-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate?

[(2S)-3-hydroxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (11E,14E)-icosa-11,14-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 [(2S)-3-hydroxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate is sourced from PubChem (CID 134754644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).