[(2S)-1-hydroxy-3-tetradec-9-enoyloxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate

C37H60O5 — CID 162912517

About [(2S)-1-hydroxy-3-tetradec-9-enoyloxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate

[(2S)-1-hydroxy-3-tetradec-9-enoyloxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate (PubChem CID 162912517) has the molecular formula C37H60O5 and a molecular weight of 584.88 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-tetradec-9-enoyloxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-tetradec-9-enoyloxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 162912517
• Molecular Formula: C37H60O5
• Molecular Weight: 584.88 g/mol
• Exact Mass: 584.44
• IUPAC Name: [(2S)-1-hydroxy-3-tetradec-9-enoyloxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCC=CCCCC
• InChI: InChI=1S/C37H60O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,24,26,35,38H,3-4,6,8-9,14-15,18,21-23,25,27-34H2,1-2H3/t35-/m0/s1
• InChIKey: FERDPPIQANTDTF-DHUJRADRSA-N
• XLogP: 9.83
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 28
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.88
LogP ≤ 5	9.83
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)-1-hydroxy-3-tetradec-9-enoyloxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [(2S)-1-hydroxy-3-tetradec-9-enoyloxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate (CID 162912517) is [(2S)-1-hydroxy-3-tetradec-9-enoyloxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-tetradec-9-enoyloxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for [(2S)-1-hydroxy-3-tetradec-9-enoyloxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCC=CCCCC.

What is the InChIKey of [(2S)-1-hydroxy-3-tetradec-9-enoyloxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate?

The InChIKey is FERDPPIQANTDTF-DHUJRADRSA-N. The full InChI is InChI=1S/C37H60O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,24,26,35,38H,3-4,6,8-9,14-15,18,21-23,25,27-34H2,1-2H3/t35-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-tetradec-9-enoyloxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate?

[(2S)-1-hydroxy-3-tetradec-9-enoyloxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate has a molecular weight of 584.88 g/mol, XLogP of 9.83, 28 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-tetradec-9-enoyloxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 162912517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).