[(2S)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate

C35H58O6 — CID 157002819

About [(2S)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate

[(2S)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate (PubChem CID 157002819) has the molecular formula C35H58O6 and a molecular weight of 574.84 g/mol. Its IUPAC name is [(2S)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
• PubChem CID: 157002819
• Molecular Formula: C35H58O6
• Molecular Weight: 574.84 g/mol
• Exact Mass: 574.42
• IUPAC Name: [(2S)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
• SMILES: CCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC
• InChI: InChI=1S/C35H58O6/c1-3-5-7-8-9-13-17-20-24-28-34(38)40-30-33(37)31-41-35(39)29-25-21-18-15-12-10-11-14-16-19-23-27-32(36)26-22-6-4-2/h10-11,15-16,18-19,23,27,33,37H,3-9,12-14,17,20-22,24-26,28-31H2,1-2H3/b11-10-,18-15-,19-16-,27-23+/t33-/m0/s1
• InChIKey: LRNNUTMCOSKLQF-ZAYUFLCMSA-N
• XLogP: 8.68
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.84
LogP ≤ 5	8.68
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-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

The IUPAC name of [(2S)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate (CID 157002819) is [(2S)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate.

What is the SMILES notation for [(2S)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

The canonical SMILES for [(2S)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate is CCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC.

What is the InChIKey of [(2S)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

The InChIKey is LRNNUTMCOSKLQF-ZAYUFLCMSA-N. The full InChI is InChI=1S/C35H58O6/c1-3-5-7-8-9-13-17-20-24-28-34(38)40-30-33(37)31-41-35(39)29-25-21-18-15-12-10-11-14-16-19-23-27-32(36)26-22-6-4-2/h10-11,15-16,18-19,23,27,33,37H,3-9,12-14,17,20-22,24-26,28-31H2,1-2H3/b11-10-,18-15-,19-16-,27-23+/t33-/m0/s1.

What are the key properties of [(2S)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

[(2S)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate has a molecular weight of 574.84 g/mol, XLogP of 8.68, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate is sourced from PubChem (CID 157002819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).