[(2R)-3-acetyloxy-2-hexadecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

C39H70O6 — CID 100936151

About [(2R)-3-acetyloxy-2-hexadecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

[(2R)-3-acetyloxy-2-hexadecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 100936151) has the molecular formula C39H70O6 and a molecular weight of 634.98 g/mol. Its IUPAC name is [(2R)-3-acetyloxy-2-hexadecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(2R)-3-acetyloxy-2-hexadecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 100936151
• Molecular Formula: C39H70O6
• Molecular Weight: 634.98 g/mol
• Exact Mass: 634.52
• IUPAC Name: [(2R)-3-acetyloxy-2-hexadecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(C)=O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C39H70O6/c1-4-6-8-10-12-14-16-18-19-21-22-24-26-28-30-32-38(41)44-35-37(34-43-36(3)40)45-39(42)33-31-29-27-25-23-20-17-15-13-11-9-7-5-2/h12,14,18-19,37H,4-11,13,15-17,20-35H2,1-3H3/b14-12-,19-18-/t37-/m1/s1
• InChIKey: PGDVSAVCEORGPW-WCCXBCNRSA-N
• XLogP: 11.30
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.98
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-acetyloxy-2-hexadecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [(2R)-3-acetyloxy-2-hexadecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 100936151) is [(2R)-3-acetyloxy-2-hexadecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [(2R)-3-acetyloxy-2-hexadecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [(2R)-3-acetyloxy-2-hexadecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(C)=O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-acetyloxy-2-hexadecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is PGDVSAVCEORGPW-WCCXBCNRSA-N. The full InChI is InChI=1S/C39H70O6/c1-4-6-8-10-12-14-16-18-19-21-22-24-26-28-30-32-38(41)44-35-37(34-43-36(3)40)45-39(42)33-31-29-27-25-23-20-17-15-13-11-9-7-5-2/h12,14,18-19,37H,4-11,13,15-17,20-35H2,1-3H3/b14-12-,19-18-/t37-/m1/s1.

What are the key properties of [(2R)-3-acetyloxy-2-hexadecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

[(2R)-3-acetyloxy-2-hexadecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 634.98 g/mol, XLogP of 11.30, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-acetyloxy-2-hexadecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 100936151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).