[3-hexadecanoyloxy-2-[(Z)-2-oxononadec-10-enoxy]propyl] octadecanoate

C56H106O6 — CID 6850730

IUPAC[3-hexadecanoyloxy-2-[(Z)-2-oxononadec-10-enoxy]propyl] octadecanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)COC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H106O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(57)50-60-54(51-61-55(58)48-45-42-39-36-33-29-24-21-18-15-12-9-6-3)52-62-56(59)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25,27,54H,4-24,26,28-52H2,1-3H3/b27-25-
InChIKeyJOHGUOMDFLEFNX-RFBIWTDZSA-N
MW875.46 g/mol
LogP17.81
Rot. Bonds52

About [3-hexadecanoyloxy-2-[(Z)-2-oxononadec-10-enoxy]propyl] octadecanoate

[3-hexadecanoyloxy-2-[(Z)-2-oxononadec-10-enoxy]propyl] octadecanoate (PubChem CID 6850730) has the molecular formula C56H106O6 and a molecular weight of 875.46 g/mol. Its IUPAC name is [3-hexadecanoyloxy-2-[(Z)-2-oxononadec-10-enoxy]propyl] octadecanoate.

Molecular Properties

Compound Name[3-hexadecanoyloxy-2-[(Z)-2-oxononadec-10-enoxy]propyl] octadecanoate
PubChem CID6850730
Molecular FormulaC56H106O6
Molecular Weight875.46 g/mol
Exact Mass874.80
IUPAC Name[3-hexadecanoyloxy-2-[(Z)-2-oxononadec-10-enoxy]propyl] octadecanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)COC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H106O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(57)50-60-54(51-61-55(58)48-45-42-39-36-33-29-24-21-18-15-12-9-6-3)52-62-56(59)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25,27,54H,4-24,26,28-52H2,1-3H3/b27-25-
InChIKeyJOHGUOMDFLEFNX-RFBIWTDZSA-N
XLogP17.81
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds52
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.46
LogP ≤ 517.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-hexadecanoyloxy-2-[(Z)-2-oxononadec-10-enoxy]propyl] octadecanoate?
The IUPAC name of [3-hexadecanoyloxy-2-[(Z)-2-oxononadec-10-enoxy]propyl] octadecanoate (CID 6850730) is [3-hexadecanoyloxy-2-[(Z)-2-oxononadec-10-enoxy]propyl] octadecanoate.
What is the SMILES notation for [3-hexadecanoyloxy-2-[(Z)-2-oxononadec-10-enoxy]propyl] octadecanoate?
The canonical SMILES for [3-hexadecanoyloxy-2-[(Z)-2-oxononadec-10-enoxy]propyl] octadecanoate is CCCCCCCC/C=C\CCCCCCCC(=O)COC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-hexadecanoyloxy-2-[(Z)-2-oxononadec-10-enoxy]propyl] octadecanoate?
The InChIKey is JOHGUOMDFLEFNX-RFBIWTDZSA-N. The full InChI is InChI=1S/C56H106O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(57)50-60-54(51-61-55(58)48-45-42-39-36-33-29-24-21-18-15-12-9-6-3)52-62-56(59)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25,27,54H,4-24,26,28-52H2,1-3H3/b27-25-.
What are the key properties of [3-hexadecanoyloxy-2-[(Z)-2-oxononadec-10-enoxy]propyl] octadecanoate?
[3-hexadecanoyloxy-2-[(Z)-2-oxononadec-10-enoxy]propyl] octadecanoate has a molecular weight of 875.46 g/mol, XLogP of 17.81, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hexadecanoyloxy-2-[(Z)-2-oxononadec-10-enoxy]propyl] octadecanoate is sourced from PubChem (CID 6850730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).