icosan-9-yl 2-hexadecyl-3-oxo-2-prop-2-enylicosanoate

C59H114O3 — CID 174639201

IUPACicosan-9-yl 2-hexadecyl-3-oxo-2-prop-2-enylicosanoate
SMILESC=CCC(CCCCCCCCCCCCCCCC)(C(=O)CCCCCCCCCCCCCCCCC)C(=O)OC(CCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C59H114O3/c1-6-11-15-19-23-26-28-30-32-33-35-38-41-45-49-53-57(60)59(54-10-5,55-50-46-42-39-36-34-31-29-27-24-20-16-12-7-2)58(61)62-56(51-47-43-22-18-14-9-4)52-48-44-40-37-25-21-17-13-8-3/h10,56H,5-9,11-55H2,1-4H3
InChIKeyYXTUIGJBCFGZPK-UHFFFAOYSA-N
MW871.56 g/mol
LogP20.83
Rot. Bonds53

About icosan-9-yl 2-hexadecyl-3-oxo-2-prop-2-enylicosanoate

icosan-9-yl 2-hexadecyl-3-oxo-2-prop-2-enylicosanoate (PubChem CID 174639201) has the molecular formula C59H114O3 and a molecular weight of 871.56 g/mol. Its IUPAC name is icosan-9-yl 2-hexadecyl-3-oxo-2-prop-2-enylicosanoate.

Molecular Properties

Compound Nameicosan-9-yl 2-hexadecyl-3-oxo-2-prop-2-enylicosanoate
PubChem CID174639201
Molecular FormulaC59H114O3
Molecular Weight871.56 g/mol
Exact Mass870.88
IUPAC Nameicosan-9-yl 2-hexadecyl-3-oxo-2-prop-2-enylicosanoate
SMILESC=CCC(CCCCCCCCCCCCCCCC)(C(=O)CCCCCCCCCCCCCCCCC)C(=O)OC(CCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C59H114O3/c1-6-11-15-19-23-26-28-30-32-33-35-38-41-45-49-53-57(60)59(54-10-5,55-50-46-42-39-36-34-31-29-27-24-20-16-12-7-2)58(61)62-56(51-47-43-22-18-14-9-4)52-48-44-40-37-25-21-17-13-8-3/h10,56H,5-9,11-55H2,1-4H3
InChIKeyYXTUIGJBCFGZPK-UHFFFAOYSA-N
XLogP20.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds53
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.56
LogP ≤ 520.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of icosan-9-yl 2-hexadecyl-3-oxo-2-prop-2-enylicosanoate?
The IUPAC name of icosan-9-yl 2-hexadecyl-3-oxo-2-prop-2-enylicosanoate (CID 174639201) is icosan-9-yl 2-hexadecyl-3-oxo-2-prop-2-enylicosanoate.
What is the SMILES notation for icosan-9-yl 2-hexadecyl-3-oxo-2-prop-2-enylicosanoate?
The canonical SMILES for icosan-9-yl 2-hexadecyl-3-oxo-2-prop-2-enylicosanoate is C=CCC(CCCCCCCCCCCCCCCC)(C(=O)CCCCCCCCCCCCCCCCC)C(=O)OC(CCCCCCCC)CCCCCCCCCCC.
What is the InChIKey of icosan-9-yl 2-hexadecyl-3-oxo-2-prop-2-enylicosanoate?
The InChIKey is YXTUIGJBCFGZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H114O3/c1-6-11-15-19-23-26-28-30-32-33-35-38-41-45-49-53-57(60)59(54-10-5,55-50-46-42-39-36-34-31-29-27-24-20-16-12-7-2)58(61)62-56(51-47-43-22-18-14-9-4)52-48-44-40-37-25-21-17-13-8-3/h10,56H,5-9,11-55H2,1-4H3.
What are the key properties of icosan-9-yl 2-hexadecyl-3-oxo-2-prop-2-enylicosanoate?
icosan-9-yl 2-hexadecyl-3-oxo-2-prop-2-enylicosanoate has a molecular weight of 871.56 g/mol, XLogP of 20.83, 53 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for icosan-9-yl 2-hexadecyl-3-oxo-2-prop-2-enylicosanoate is sourced from PubChem (CID 174639201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).