[(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate

C39H66O6 — CID 157003601

About [(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate

[(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate (PubChem CID 157003601) has the molecular formula C39H66O6 and a molecular weight of 630.95 g/mol. Its IUPAC name is [(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate
• PubChem CID: 157003601
• Molecular Formula: C39H66O6
• Molecular Weight: 630.95 g/mol
• Exact Mass: 630.49
• IUPAC Name: [(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C39H66O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-36(40)31-29-33-39(43)45-35-37(41)34-44-38(42)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,27,30,37,41H,3-10,12,14-16,18,20-22,24,26,28-29,31-35H2,1-2H3/b13-11-,19-17-,25-23-,30-27+/t37-/m0/s1
• InChIKey: CFATYSAXEJXVQG-FMONHHKPSA-N
• XLogP: 10.24
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.95
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate?

The IUPAC name of [(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate (CID 157003601) is [(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate.

What is the SMILES notation for [(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate?

The canonical SMILES for [(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate?

The InChIKey is CFATYSAXEJXVQG-FMONHHKPSA-N. The full InChI is InChI=1S/C39H66O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-36(40)31-29-33-39(43)45-35-37(41)34-44-38(42)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,27,30,37,41H,3-10,12,14-16,18,20-22,24,26,28-29,31-35H2,1-2H3/b13-11-,19-17-,25-23-,30-27+/t37-/m0/s1.

What are the key properties of [(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate?

[(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate has a molecular weight of 630.95 g/mol, XLogP of 10.24, 32 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate is sourced from PubChem (CID 157003601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).