4-(9-oxo-9-phenoxynonoxy)benzoic acid

C22H26O5 — CID 168826259

IUPAC4-(9-oxo-9-phenoxynonoxy)benzoic acid
SMILESO=C(CCCCCCCCOc1ccc(C(=O)O)cc1)Oc1ccccc1
InChIInChI=1S/C22H26O5/c23-21(27-20-10-6-5-7-11-20)12-8-3-1-2-4-9-17-26-19-15-13-18(14-16-19)22(24)25/h5-7,10-11,13-16H,1-4,8-9,12,17H2,(H,24,25)
InChIKeyUWFXYEXNBAMKHW-UHFFFAOYSA-N
MW370.44 g/mol
LogP5.10
Rot. Bonds12

About 4-(9-oxo-9-phenoxynonoxy)benzoic acid

4-(9-oxo-9-phenoxynonoxy)benzoic acid (PubChem CID 168826259) has the molecular formula C22H26O5 and a molecular weight of 370.44 g/mol. Its IUPAC name is 4-(9-oxo-9-phenoxynonoxy)benzoic acid.

Molecular Properties

Compound Name4-(9-oxo-9-phenoxynonoxy)benzoic acid
PubChem CID168826259
Molecular FormulaC22H26O5
Molecular Weight370.44 g/mol
Exact Mass370.18
IUPAC Name4-(9-oxo-9-phenoxynonoxy)benzoic acid
SMILESO=C(CCCCCCCCOc1ccc(C(=O)O)cc1)Oc1ccccc1
InChIInChI=1S/C22H26O5/c23-21(27-20-10-6-5-7-11-20)12-8-3-1-2-4-9-17-26-19-15-13-18(14-16-19)22(24)25/h5-7,10-11,13-16H,1-4,8-9,12,17H2,(H,24,25)
InChIKeyUWFXYEXNBAMKHW-UHFFFAOYSA-N
XLogP5.10
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.44
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

phenyl 5-phenoxypentanoate
CID 54534861
4-[3-(4-carboxyphenoxy)-3-oxopropoxy]benzoic acid
CID 57061143
diphenyl nonanedioate
CID 18428919
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
4-(11-amino-11-oxoundecoxy)benzoic acid
CID 141366511
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
(4-aminophenyl) 6-(4-aminophenoxy)hexanoate
CID 86294322
sodium;4-decanoyloxybenzoic acid;hydride
CID 173068034
52-oxo-52-phenoxydopentacontanoic acid
CID 139682709
50-oxo-50-phenoxypentacontanoic acid
CID 139682644
44-oxo-44-phenoxytetratetracontanoic acid
CID 139683012
59-oxo-59-phenoxynonapentacontanoic acid
CID 139682621

Frequently Asked Questions

What is the IUPAC name of 4-(9-oxo-9-phenoxynonoxy)benzoic acid?
The IUPAC name of 4-(9-oxo-9-phenoxynonoxy)benzoic acid (CID 168826259) is 4-(9-oxo-9-phenoxynonoxy)benzoic acid.
What is the SMILES notation for 4-(9-oxo-9-phenoxynonoxy)benzoic acid?
The canonical SMILES for 4-(9-oxo-9-phenoxynonoxy)benzoic acid is O=C(CCCCCCCCOc1ccc(C(=O)O)cc1)Oc1ccccc1.
What is the InChIKey of 4-(9-oxo-9-phenoxynonoxy)benzoic acid?
The InChIKey is UWFXYEXNBAMKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c23-21(27-20-10-6-5-7-11-20)12-8-3-1-2-4-9-17-26-19-15-13-18(14-16-19)22(24)25/h5-7,10-11,13-16H,1-4,8-9,12,17H2,(H,24,25).
What are the key properties of 4-(9-oxo-9-phenoxynonoxy)benzoic acid?
4-(9-oxo-9-phenoxynonoxy)benzoic acid has a molecular weight of 370.44 g/mol, XLogP of 5.10, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-oxo-9-phenoxynonoxy)benzoic acid is sourced from PubChem (CID 168826259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).