[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] (11Z,14Z)-icosa-11,14-dienoate

C39H72O5 — CID 53478222

About [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] (11Z,14Z)-icosa-11,14-dienoate

[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 53478222) has the molecular formula C39H72O5 and a molecular weight of 621.00 g/mol. Its IUPAC name is [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 53478222
• Molecular Formula: C39H72O5
• Molecular Weight: 621.00 g/mol
• Exact Mass: 620.54
• IUPAC Name: [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,37,40H,3-10,12,14-16,19-36H2,1-2H3/b13-11-,18-17-/t37-/m0/s1
• InChIKey: ZTPAQAJEGRTJEW-PKQDJGPXSA-N
• XLogP: 11.51
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 34
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.00
LogP ≤ 5	11.51
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)-2-hexadecanoyloxy-3-hydroxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] (11Z,14Z)-icosa-11,14-dienoate (CID 53478222) is [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

What is the SMILES notation for [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The canonical SMILES for [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] (11Z,14Z)-icosa-11,14-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The InChIKey is ZTPAQAJEGRTJEW-PKQDJGPXSA-N. The full InChI is InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,37,40H,3-10,12,14-16,19-36H2,1-2H3/b13-11-,18-17-/t37-/m0/s1.

What are the key properties of [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 621.00 g/mol, XLogP of 11.51, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 53478222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).