[(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

C35H60O5 — CID 134747558

About [(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

[(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate (PubChem CID 134747558) has the molecular formula C35H60O5 and a molecular weight of 560.86 g/mol. Its IUPAC name is [(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 134747558
• Molecular Formula: C35H60O5
• Molecular Weight: 560.86 g/mol
• Exact Mass: 560.44
• IUPAC Name: [(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C35H60O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-21-12-10-8-6-4-2/h11,13,15-16,18-19,22-23,33,36H,3-10,12,14,17,20-21,24-32H2,1-2H3/b13-11+,16-15+,19-18+,23-22+/t33-/m0/s1
• InChIKey: LQASNTGLGLZWAF-RXEWUMDISA-N
• XLogP: 9.50
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 28
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.86
LogP ≤ 5	9.50
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)-2-dodecanoyloxy-3-hydroxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate (CID 134747558) is [(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC.

What is the InChIKey of [(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The InChIKey is LQASNTGLGLZWAF-RXEWUMDISA-N. The full InChI is InChI=1S/C35H60O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-21-12-10-8-6-4-2/h11,13,15-16,18-19,22-23,33,36H,3-10,12,14,17,20-21,24-32H2,1-2H3/b13-11+,16-15+,19-18+,23-22+/t33-/m0/s1.

What are the key properties of [(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

[(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate has a molecular weight of 560.86 g/mol, XLogP of 9.50, 28 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 134747558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).