(1-acetyloxy-3-hexadecanoyloxypropan-2-yl) octadeca-9,12-dienoate;propane-1,2,3-triol

C42H78O9 — CID 159901274

About (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) octadeca-9,12-dienoate;propane-1,2,3-triol

(1-acetyloxy-3-hexadecanoyloxypropan-2-yl) octadeca-9,12-dienoate;propane-1,2,3-triol (PubChem CID 159901274) has the molecular formula C42H78O9 and a molecular weight of 727.08 g/mol. Its IUPAC name is (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) octadeca-9,12-dienoate;propane-1,2,3-triol.

Molecular Properties

• Compound Name: (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) octadeca-9,12-dienoate;propane-1,2,3-triol
• PubChem CID: 159901274
• Molecular Formula: C42H78O9
• Molecular Weight: 727.08 g/mol
• Exact Mass: 726.56
• IUPAC Name: (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) octadeca-9,12-dienoate;propane-1,2,3-triol
• SMILES: CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(C)=O)COC(=O)CCCCCCCCCCCCCCC.OCC(O)CO
• InChI: InChI=1S/C39H70O6.C3H8O3/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-39(42)45-37(34-43-36(3)40)35-44-38(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2;4-1-3(6)2-5/h12,14,18-19,37H,4-11,13,15-17,20-35H2,1-3H3;3-6H,1-2H2
• InChIKey: NVZILXRLUZAUDZ-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.08
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) octadeca-9,12-dienoate;propane-1,2,3-triol?

The IUPAC name of (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) octadeca-9,12-dienoate;propane-1,2,3-triol (CID 159901274) is (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) octadeca-9,12-dienoate;propane-1,2,3-triol.

What is the SMILES notation for (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) octadeca-9,12-dienoate;propane-1,2,3-triol?

The canonical SMILES for (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) octadeca-9,12-dienoate;propane-1,2,3-triol is CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(C)=O)COC(=O)CCCCCCCCCCCCCCC.OCC(O)CO.

What is the InChIKey of (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) octadeca-9,12-dienoate;propane-1,2,3-triol?

The InChIKey is NVZILXRLUZAUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70O6.C3H8O3/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-39(42)45-37(34-43-36(3)40)35-44-38(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2;4-1-3(6)2-5/h12,14,18-19,37H,4-11,13,15-17,20-35H2,1-3H3;3-6H,1-2H2.

What are the key properties of (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) octadeca-9,12-dienoate;propane-1,2,3-triol?

(1-acetyloxy-3-hexadecanoyloxypropan-2-yl) octadeca-9,12-dienoate;propane-1,2,3-triol has a molecular weight of 727.08 g/mol, XLogP of 9.63, 35 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1-acetyloxy-3-hexadecanoyloxypropan-2-yl) octadeca-9,12-dienoate;propane-1,2,3-triol is sourced from PubChem (CID 159901274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).