50-oxo-50-phenoxypentacontanoic acid

C56H102O4 — CID 139682644

IUPAC50-oxo-50-phenoxypentacontanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1
InChIInChI=1S/C56H102O4/c57-55(58)52-48-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-49-53-56(59)60-54-50-46-45-47-51-54/h45-47,50-51H,1-44,48-49,52-53H2,(H,57,58)
InChIKeyJTPZIROSVDRWOY-UHFFFAOYSA-N
MW839.43 g/mol
LogP19.40
Rot. Bonds50

About 50-oxo-50-phenoxypentacontanoic acid

50-oxo-50-phenoxypentacontanoic acid (PubChem CID 139682644) has the molecular formula C56H102O4 and a molecular weight of 839.43 g/mol. Its IUPAC name is 50-oxo-50-phenoxypentacontanoic acid.

Molecular Properties

Compound Name50-oxo-50-phenoxypentacontanoic acid
PubChem CID139682644
Molecular FormulaC56H102O4
Molecular Weight839.43 g/mol
Exact Mass838.78
IUPAC Name50-oxo-50-phenoxypentacontanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1
InChIInChI=1S/C56H102O4/c57-55(58)52-48-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-49-53-56(59)60-54-50-46-45-47-51-54/h45-47,50-51H,1-44,48-49,52-53H2,(H,57,58)
InChIKeyJTPZIROSVDRWOY-UHFFFAOYSA-N
XLogP19.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds50
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.43
LogP ≤ 519.40
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'}

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Related Compounds

52-oxo-52-phenoxydopentacontanoic acid
CID 139682709
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 50-oxo-50-phenoxypentacontanoic acid?
The IUPAC name of 50-oxo-50-phenoxypentacontanoic acid (CID 139682644) is 50-oxo-50-phenoxypentacontanoic acid.
What is the SMILES notation for 50-oxo-50-phenoxypentacontanoic acid?
The canonical SMILES for 50-oxo-50-phenoxypentacontanoic acid is O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1.
What is the InChIKey of 50-oxo-50-phenoxypentacontanoic acid?
The InChIKey is JTPZIROSVDRWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H102O4/c57-55(58)52-48-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-49-53-56(59)60-54-50-46-45-47-51-54/h45-47,50-51H,1-44,48-49,52-53H2,(H,57,58).
What are the key properties of 50-oxo-50-phenoxypentacontanoic acid?
50-oxo-50-phenoxypentacontanoic acid has a molecular weight of 839.43 g/mol, XLogP of 19.40, 50 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 50-oxo-50-phenoxypentacontanoic acid is sourced from PubChem (CID 139682644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).