1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-11-enoate

C53H100O6 — CID 131755160

About 1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-11-enoate

1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-11-enoate (PubChem CID 131755160) has the molecular formula C53H100O6 and a molecular weight of 833.38 g/mol. Its IUPAC name is 1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-11-enoate.

Molecular Properties

• Compound Name: 1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-11-enoate
• PubChem CID: 131755160
• Molecular Formula: C53H100O6
• Molecular Weight: 833.38 g/mol
• Exact Mass: 832.75
• IUPAC Name: 1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-11-enoate
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h19,22,50H,4-18,20-21,23-49H2,1-3H3/b22-19-
• InChIKey: LKWWUZJKMHPDRD-QOCHGBHMSA-N
• XLogP: 16.98
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.38
LogP ≤ 5	16.98
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 1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-11-enoate?

The IUPAC name of 1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-11-enoate (CID 131755160) is 1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-11-enoate.

What is the SMILES notation for 1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-11-enoate?

The canonical SMILES for 1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-11-enoate is CCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of 1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-11-enoate?

The InChIKey is LKWWUZJKMHPDRD-QOCHGBHMSA-N. The full InChI is InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h19,22,50H,4-18,20-21,23-49H2,1-3H3/b22-19-.

What are the key properties of 1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-11-enoate?

1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-11-enoate has a molecular weight of 833.38 g/mol, XLogP of 16.98, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-11-enoate is sourced from PubChem (CID 131755160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).