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

C39H68O5 — CID 134773661

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

[(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (PubChem CID 134773661) has the molecular formula C39H68O5 and a molecular weight of 616.97 g/mol. Its IUPAC name is [(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
• PubChem CID: 134773661
• Molecular Formula: C39H68O5
• Molecular Weight: 616.97 g/mol
• Exact Mass: 616.51
• IUPAC Name: [(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
• SMILES: CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C39H68O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-25-12-10-8-6-4-2/h16-17,19-20,22-23,26-27,37,40H,3-15,18,21,24-25,28-36H2,1-2H3/b17-16+,20-19+,23-22+,27-26+/t37-/m0/s1
• InChIKey: VNJORVVKWMNWCG-WKPMGSEISA-N
• XLogP: 11.06
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 32
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.97
LogP ≤ 5	11.06
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)-tetracosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (CID 134773661) is [(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.

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

The canonical SMILES for [(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate is CCCCCCCCC/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)-tetracosa-5,8,11,14-tetraenoate?

The InChIKey is VNJORVVKWMNWCG-WKPMGSEISA-N. The full InChI is InChI=1S/C39H68O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-25-12-10-8-6-4-2/h16-17,19-20,22-23,26-27,37,40H,3-15,18,21,24-25,28-36H2,1-2H3/b17-16+,20-19+,23-22+,27-26+/t37-/m0/s1.

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

[(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate has a molecular weight of 616.97 g/mol, XLogP of 11.06, 32 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)-tetracosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 134773661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).