(3-acetyloxy-2-hexadecanoyloxypropyl) (10E,12Z)-octadeca-10,12-dienoate

C39H70O6 — CID 158639479

About (3-acetyloxy-2-hexadecanoyloxypropyl) (10E,12Z)-octadeca-10,12-dienoate

(3-acetyloxy-2-hexadecanoyloxypropyl) (10E,12Z)-octadeca-10,12-dienoate (PubChem CID 158639479) has the molecular formula C39H70O6 and a molecular weight of 634.98 g/mol. Its IUPAC name is (3-acetyloxy-2-hexadecanoyloxypropyl) (10E,12Z)-octadeca-10,12-dienoate.

Molecular Properties

• Compound Name: (3-acetyloxy-2-hexadecanoyloxypropyl) (10E,12Z)-octadeca-10,12-dienoate
• PubChem CID: 158639479
• Molecular Formula: C39H70O6
• Molecular Weight: 634.98 g/mol
• Exact Mass: 634.52
• IUPAC Name: (3-acetyloxy-2-hexadecanoyloxypropyl) (10E,12Z)-octadeca-10,12-dienoate
• SMILES: CCCCC/C=C\C=C\CCCCCCCCC(=O)OCC(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/h12,14,16,18,37H,4-11,13,15,17,19-35H2,1-3H3/b14-12-,18-16+
• InChIKey: MQOMZHLNFREAQR-WRKNTWFWSA-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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-2-hexadecanoyloxypropyl) (10E,12Z)-octadeca-10,12-dienoate?

The IUPAC name of (3-acetyloxy-2-hexadecanoyloxypropyl) (10E,12Z)-octadeca-10,12-dienoate (CID 158639479) is (3-acetyloxy-2-hexadecanoyloxypropyl) (10E,12Z)-octadeca-10,12-dienoate.

What is the SMILES notation for (3-acetyloxy-2-hexadecanoyloxypropyl) (10E,12Z)-octadeca-10,12-dienoate?

The canonical SMILES for (3-acetyloxy-2-hexadecanoyloxypropyl) (10E,12Z)-octadeca-10,12-dienoate is CCCCC/C=C\C=C\CCCCCCCCC(=O)OCC(COC(C)=O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of (3-acetyloxy-2-hexadecanoyloxypropyl) (10E,12Z)-octadeca-10,12-dienoate?

The InChIKey is MQOMZHLNFREAQR-WRKNTWFWSA-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/h12,14,16,18,37H,4-11,13,15,17,19-35H2,1-3H3/b14-12-,18-16+.

What are the key properties of (3-acetyloxy-2-hexadecanoyloxypropyl) (10E,12Z)-octadeca-10,12-dienoate?

(3-acetyloxy-2-hexadecanoyloxypropyl) (10E,12Z)-octadeca-10,12-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 (3-acetyloxy-2-hexadecanoyloxypropyl) (10E,12Z)-octadeca-10,12-dienoate is sourced from PubChem (CID 158639479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).