52-oxo-52-phenoxydopentacontanoic acid

C58H106O4 — CID 139682709

IUPAC52-oxo-52-phenoxydopentacontanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1
InChIInChI=1S/C58H106O4/c59-57(60)54-50-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-51-55-58(61)62-56-52-48-47-49-53-56/h47-49,52-53H,1-46,50-51,54-55H2,(H,59,60)
InChIKeyJKTZHNFLWDALQK-UHFFFAOYSA-N
MW867.48 g/mol
LogP20.18
Rot. Bonds52

About 52-oxo-52-phenoxydopentacontanoic acid

52-oxo-52-phenoxydopentacontanoic acid (PubChem CID 139682709) has the molecular formula C58H106O4 and a molecular weight of 867.48 g/mol. Its IUPAC name is 52-oxo-52-phenoxydopentacontanoic acid.

Molecular Properties

Compound Name52-oxo-52-phenoxydopentacontanoic acid
PubChem CID139682709
Molecular FormulaC58H106O4
Molecular Weight867.48 g/mol
Exact Mass866.81
IUPAC Name52-oxo-52-phenoxydopentacontanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1
InChIInChI=1S/C58H106O4/c59-57(60)54-50-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-51-55-58(61)62-56-52-48-47-49-53-56/h47-49,52-53H,1-46,50-51,54-55H2,(H,59,60)
InChIKeyJKTZHNFLWDALQK-UHFFFAOYSA-N
XLogP20.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds52
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.48
LogP ≤ 520.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 52-oxo-52-phenoxydopentacontanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

50-oxo-50-phenoxypentacontanoic acid
CID 139682644
44-oxo-44-phenoxytetratetracontanoic acid
CID 139683012
59-oxo-59-phenoxynonapentacontanoic acid
CID 139682621
diphenyl nonanedioate
CID 18428919
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl triacontanoate
CID 54018873
phenyl 6-aminohexanoate
CID 67610552
phenyl dopentacontanoate
CID 139682818
alumane;phenyl octadecanoate
CID 173442753
mercury;phenyl octadecanoate
CID 158061503

Frequently Asked Questions

What is the IUPAC name of 52-oxo-52-phenoxydopentacontanoic acid?
The IUPAC name of 52-oxo-52-phenoxydopentacontanoic acid (CID 139682709) is 52-oxo-52-phenoxydopentacontanoic acid.
What is the SMILES notation for 52-oxo-52-phenoxydopentacontanoic acid?
The canonical SMILES for 52-oxo-52-phenoxydopentacontanoic acid is O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1.
What is the InChIKey of 52-oxo-52-phenoxydopentacontanoic acid?
The InChIKey is JKTZHNFLWDALQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H106O4/c59-57(60)54-50-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-51-55-58(61)62-56-52-48-47-49-53-56/h47-49,52-53H,1-46,50-51,54-55H2,(H,59,60).
What are the key properties of 52-oxo-52-phenoxydopentacontanoic acid?
52-oxo-52-phenoxydopentacontanoic acid has a molecular weight of 867.48 g/mol, XLogP of 20.18, 52 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 52-oxo-52-phenoxydopentacontanoic acid is sourced from PubChem (CID 139682709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).