2-docosyl-3-hydroxy-33-methyl-32-oxohenpentacontanoic acid

C74H146O4 — CID 138454213

IUPAC2-docosyl-3-hydroxy-33-methyl-32-oxohenpentacontanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C74H146O4/c1-4-6-8-10-12-14-16-18-20-22-23-32-35-39-43-47-51-55-59-63-67-71(74(77)78)73(76)69-65-61-57-53-49-45-41-37-34-31-29-27-25-24-26-28-30-33-36-40-44-48-52-56-60-64-68-72(75)70(3)66-62-58-54-50-46-42-38-21-19-17-15-13-11-9-7-5-2/h70-71,73,76H,4-69H2,1-3H3,(H,77,78)
InChIKeyGWUMTQWXSORZFI-UHFFFAOYSA-N
MW1099.98 g/mol
LogP26.04
Rot. Bonds70

About 2-docosyl-3-hydroxy-33-methyl-32-oxohenpentacontanoic acid

2-docosyl-3-hydroxy-33-methyl-32-oxohenpentacontanoic acid (PubChem CID 138454213) has the molecular formula C74H146O4 and a molecular weight of 1099.98 g/mol. Its IUPAC name is 2-docosyl-3-hydroxy-33-methyl-32-oxohenpentacontanoic acid.

Molecular Properties

Compound Name2-docosyl-3-hydroxy-33-methyl-32-oxohenpentacontanoic acid
PubChem CID138454213
Molecular FormulaC74H146O4
Molecular Weight1099.98 g/mol
Exact Mass1099.12
IUPAC Name2-docosyl-3-hydroxy-33-methyl-32-oxohenpentacontanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C74H146O4/c1-4-6-8-10-12-14-16-18-20-22-23-32-35-39-43-47-51-55-59-63-67-71(74(77)78)73(76)69-65-61-57-53-49-45-41-37-34-31-29-27-25-24-26-28-30-33-36-40-44-48-52-56-60-64-68-72(75)70(3)66-62-58-54-50-46-42-38-21-19-17-15-13-11-9-7-5-2/h70-71,73,76H,4-69H2,1-3H3,(H,77,78)
InChIKeyGWUMTQWXSORZFI-UHFFFAOYSA-N
XLogP26.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds70
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001099.98
LogP ≤ 526.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-docosyl-3-hydroxy-33-methyl-32-oxohenpentacontanoic acid?
The IUPAC name of 2-docosyl-3-hydroxy-33-methyl-32-oxohenpentacontanoic acid (CID 138454213) is 2-docosyl-3-hydroxy-33-methyl-32-oxohenpentacontanoic acid.
What is the SMILES notation for 2-docosyl-3-hydroxy-33-methyl-32-oxohenpentacontanoic acid?
The canonical SMILES for 2-docosyl-3-hydroxy-33-methyl-32-oxohenpentacontanoic acid is CCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-docosyl-3-hydroxy-33-methyl-32-oxohenpentacontanoic acid?
The InChIKey is GWUMTQWXSORZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H146O4/c1-4-6-8-10-12-14-16-18-20-22-23-32-35-39-43-47-51-55-59-63-67-71(74(77)78)73(76)69-65-61-57-53-49-45-41-37-34-31-29-27-25-24-26-28-30-33-36-40-44-48-52-56-60-64-68-72(75)70(3)66-62-58-54-50-46-42-38-21-19-17-15-13-11-9-7-5-2/h70-71,73,76H,4-69H2,1-3H3,(H,77,78).
What are the key properties of 2-docosyl-3-hydroxy-33-methyl-32-oxohenpentacontanoic acid?
2-docosyl-3-hydroxy-33-methyl-32-oxohenpentacontanoic acid has a molecular weight of 1099.98 g/mol, XLogP of 26.04, 70 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-docosyl-3-hydroxy-33-methyl-32-oxohenpentacontanoic acid is sourced from PubChem (CID 138454213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).