4-(16-oxohexadecoxy)benzoic acid

C23H36O4 — CID 87286293

IUPAC4-(16-oxohexadecoxy)benzoic acid
SMILESO=CCCCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H36O4/c24-19-13-11-9-7-5-3-1-2-4-6-8-10-12-14-20-27-22-17-15-21(16-18-22)23(25)26/h15-19H,1-14,20H2,(H,25,26)
InChIKeyFNDBAXGRRZOEEY-UHFFFAOYSA-N
MW376.54 g/mol
LogP6.42
Rot. Bonds18

About 4-(16-oxohexadecoxy)benzoic acid

4-(16-oxohexadecoxy)benzoic acid (PubChem CID 87286293) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 4-(16-oxohexadecoxy)benzoic acid.

Molecular Properties

Compound Name4-(16-oxohexadecoxy)benzoic acid
PubChem CID87286293
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name4-(16-oxohexadecoxy)benzoic acid
SMILESO=CCCCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H36O4/c24-19-13-11-9-7-5-3-1-2-4-6-8-10-12-14-20-27-22-17-15-21(16-18-22)23(25)26/h15-19H,1-14,20H2,(H,25,26)
InChIKeyFNDBAXGRRZOEEY-UHFFFAOYSA-N
XLogP6.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-formyloxybutoxy)benzoic acid
CID 143677137
4-[6-(4-hydroxyphenoxy)hexoxy]benzoic acid
CID 71331211
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
4-[12-oxo-12-(2-oxoethylamino)dodecoxy]benzoic acid
CID 123519248
4-(8-but-3-enoxyoctoxy)benzoic acid
CID 19797910
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
(4-pentoxyphenyl) 4-(11-oxoundecoxy)benzoate
CID 91260263
4-(11-amino-11-oxoundecoxy)benzoic acid
CID 141366511
ethane;4-octoxybenzoic acid
CID 144740890
4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid
CID 86092221
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550

Frequently Asked Questions

What is the IUPAC name of 4-(16-oxohexadecoxy)benzoic acid?
The IUPAC name of 4-(16-oxohexadecoxy)benzoic acid (CID 87286293) is 4-(16-oxohexadecoxy)benzoic acid.
What is the SMILES notation for 4-(16-oxohexadecoxy)benzoic acid?
The canonical SMILES for 4-(16-oxohexadecoxy)benzoic acid is O=CCCCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(16-oxohexadecoxy)benzoic acid?
The InChIKey is FNDBAXGRRZOEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c24-19-13-11-9-7-5-3-1-2-4-6-8-10-12-14-20-27-22-17-15-21(16-18-22)23(25)26/h15-19H,1-14,20H2,(H,25,26).
What are the key properties of 4-(16-oxohexadecoxy)benzoic acid?
4-(16-oxohexadecoxy)benzoic acid has a molecular weight of 376.54 g/mol, XLogP of 6.42, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(16-oxohexadecoxy)benzoic acid is sourced from PubChem (CID 87286293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).