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

C33H54O6 — CID 157002607

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

[(2S)-3-decanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate (PubChem CID 157002607) has the molecular formula C33H54O6 and a molecular weight of 546.79 g/mol. Its IUPAC name is [(2S)-3-decanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-3-decanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate
• PubChem CID: 157002607
• Molecular Formula: C33H54O6
• Molecular Weight: 546.79 g/mol
• Exact Mass: 546.39
• IUPAC Name: [(2S)-3-decanoyloxy-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)CCCCCCCCC
• InChI: InChI=1S/C33H54O6/c1-3-5-7-9-11-12-13-14-15-16-18-19-21-24-30(34)25-23-27-33(37)39-29-31(35)28-38-32(36)26-22-20-17-10-8-6-4-2/h11-12,14-15,18-19,21,24,31,35H,3-10,13,16-17,20,22-23,25-29H2,1-2H3/b12-11-,15-14-,19-18-,24-21+/t31-/m0/s1
• InChIKey: VYYMKBGJOHEYSB-OSSCPHELSA-N
• XLogP: 7.90
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.79
LogP ≤ 5	7.90
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-decanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate?

The IUPAC name of [(2S)-3-decanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate (CID 157002607) is [(2S)-3-decanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate.

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

The canonical SMILES for [(2S)-3-decanoyloxy-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)CCCCCCCCC.

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

The InChIKey is VYYMKBGJOHEYSB-OSSCPHELSA-N. The full InChI is InChI=1S/C33H54O6/c1-3-5-7-9-11-12-13-14-15-16-18-19-21-24-30(34)25-23-27-33(37)39-29-31(35)28-38-32(36)26-22-20-17-10-8-6-4-2/h11-12,14-15,18-19,21,24,31,35H,3-10,13,16-17,20,22-23,25-29H2,1-2H3/b12-11-,15-14-,19-18-,24-21+/t31-/m0/s1.

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

[(2S)-3-decanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate has a molecular weight of 546.79 g/mol, XLogP of 7.90, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-decanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate is sourced from PubChem (CID 157002607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).