59-oxo-59-phenoxynonapentacontanoic acid

C65H120O4 — CID 139682621

IUPAC59-oxo-59-phenoxynonapentacontanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1
InChIInChI=1S/C65H120O4/c66-64(67)61-57-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-58-62-65(68)69-63-59-55-54-56-60-63/h54-56,59-60H,1-53,57-58,61-62H2,(H,66,67)
InChIKeyMTYCFIYKXXHWRV-UHFFFAOYSA-N
MW965.67 g/mol
LogP22.91
Rot. Bonds59

About 59-oxo-59-phenoxynonapentacontanoic acid

59-oxo-59-phenoxynonapentacontanoic acid (PubChem CID 139682621) has the molecular formula C65H120O4 and a molecular weight of 965.67 g/mol. Its IUPAC name is 59-oxo-59-phenoxynonapentacontanoic acid.

Molecular Properties

Compound Name59-oxo-59-phenoxynonapentacontanoic acid
PubChem CID139682621
Molecular FormulaC65H120O4
Molecular Weight965.67 g/mol
Exact Mass964.92
IUPAC Name59-oxo-59-phenoxynonapentacontanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1
InChIInChI=1S/C65H120O4/c66-64(67)61-57-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-58-62-65(68)69-63-59-55-54-56-60-63/h54-56,59-60H,1-53,57-58,61-62H2,(H,66,67)
InChIKeyMTYCFIYKXXHWRV-UHFFFAOYSA-N
XLogP22.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds59
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.67
LogP ≤ 522.91
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
50-oxo-50-phenoxypentacontanoic acid
CID 139682644
44-oxo-44-phenoxytetratetracontanoic acid
CID 139683012
diphenyl nonanedioate
CID 18428919
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl 6-aminohexanoate
CID 67610552
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
mercury;phenyl octadecanoate
CID 158061503
alumane;phenyl octadecanoate
CID 173442753

Frequently Asked Questions

What is the IUPAC name of 59-oxo-59-phenoxynonapentacontanoic acid?
The IUPAC name of 59-oxo-59-phenoxynonapentacontanoic acid (CID 139682621) is 59-oxo-59-phenoxynonapentacontanoic acid.
What is the SMILES notation for 59-oxo-59-phenoxynonapentacontanoic acid?
The canonical SMILES for 59-oxo-59-phenoxynonapentacontanoic acid is O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1.
What is the InChIKey of 59-oxo-59-phenoxynonapentacontanoic acid?
The InChIKey is MTYCFIYKXXHWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H120O4/c66-64(67)61-57-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-58-62-65(68)69-63-59-55-54-56-60-63/h54-56,59-60H,1-53,57-58,61-62H2,(H,66,67).
What are the key properties of 59-oxo-59-phenoxynonapentacontanoic acid?
59-oxo-59-phenoxynonapentacontanoic acid has a molecular weight of 965.67 g/mol, XLogP of 22.91, 59 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 59-oxo-59-phenoxynonapentacontanoic acid is sourced from PubChem (CID 139682621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).