[(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

C37H66O5 — CID 53477958

About [(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

[(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (PubChem CID 53477958) has the molecular formula C37H66O5 and a molecular weight of 590.93 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• PubChem CID: 53477958
• Molecular Formula: C37H66O5
• Molecular Weight: 590.93 g/mol
• Exact Mass: 590.49
• IUPAC Name: [(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• SMILES: CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h16-17,19-20,24,26,35,38H,3-15,18,21-23,25,27-34H2,1-2H3/b17-16-,20-19-,26-24-/t35-/m0/s1
• InChIKey: LOWZJYQDLAZBBH-CJLHORADSA-N
• XLogP: 10.50
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 31
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.93
LogP ≤ 5	10.50
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)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The IUPAC name of [(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (CID 53477958) is [(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The canonical SMILES for [(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The InChIKey is LOWZJYQDLAZBBH-CJLHORADSA-N. The full InChI is InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h16-17,19-20,24,26,35,38H,3-15,18,21-23,25,27-34H2,1-2H3/b17-16-,20-19-,26-24-/t35-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

[(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate has a molecular weight of 590.93 g/mol, XLogP of 10.50, 31 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is sourced from PubChem (CID 53477958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).