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

C37H62O6 — CID 157003231

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

[(2S)-2-hydroxy-3-tetradecanoyloxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate (PubChem CID 157003231) has the molecular formula C37H62O6 and a molecular weight of 602.90 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-tetradecanoyloxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-3-tetradecanoyloxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate
• PubChem CID: 157003231
• Molecular Formula: C37H62O6
• Molecular Weight: 602.90 g/mol
• Exact Mass: 602.45
• IUPAC Name: [(2S)-2-hydroxy-3-tetradecanoyloxypropyl] (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)CCCCCCCCCCCCC
• InChI: InChI=1S/C37H62O6/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-28-34(38)29-27-31-37(41)43-33-35(39)32-42-36(40)30-26-24-22-20-17-14-12-10-8-6-4-2/h11,13,16,18,21,23,25,28,35,39H,3-10,12,14-15,17,19-20,22,24,26-27,29-33H2,1-2H3/b13-11-,18-16-,23-21-,28-25+/t35-/m0/s1
• InChIKey: ZGYPVGPGGUCVKS-RDTMQGPESA-N
• XLogP: 9.46
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.90
LogP ≤ 5	9.46
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)-2-hydroxy-3-tetradecanoyloxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate?

The IUPAC name of [(2S)-2-hydroxy-3-tetradecanoyloxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate (CID 157003231) is [(2S)-2-hydroxy-3-tetradecanoyloxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate.

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

The canonical SMILES for [(2S)-2-hydroxy-3-tetradecanoyloxypropyl] (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)CCCCCCCCCCCCC.

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

The InChIKey is ZGYPVGPGGUCVKS-RDTMQGPESA-N. The full InChI is InChI=1S/C37H62O6/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-28-34(38)29-27-31-37(41)43-33-35(39)32-42-36(40)30-26-24-22-20-17-14-12-10-8-6-4-2/h11,13,16,18,21,23,25,28,35,39H,3-10,12,14-15,17,19-20,22,24,26-27,29-33H2,1-2H3/b13-11-,18-16-,23-21-,28-25+/t35-/m0/s1.

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

[(2S)-2-hydroxy-3-tetradecanoyloxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate has a molecular weight of 602.90 g/mol, XLogP of 9.46, 30 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hydroxy-3-tetradecanoyloxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate is sourced from PubChem (CID 157003231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).