4-[9-(4-carboxyphenyl)nonyl]benzoic acid

C23H28O4 — CID 90051531

IUPAC4-[9-(4-carboxyphenyl)nonyl]benzoic acid
SMILESO=C(O)c1ccc(CCCCCCCCCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C23H28O4/c24-22(25)20-14-10-18(11-15-20)8-6-4-2-1-3-5-7-9-19-12-16-21(17-13-19)23(26)27/h10-17H,1-9H2,(H,24,25)(H,26,27)
InChIKeyYUNJTCOLDOYLHU-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.60
Rot. Bonds12

About 4-[9-(4-carboxyphenyl)nonyl]benzoic acid

4-[9-(4-carboxyphenyl)nonyl]benzoic acid (PubChem CID 90051531) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is 4-[9-(4-carboxyphenyl)nonyl]benzoic acid.

Molecular Properties

Compound Name4-[9-(4-carboxyphenyl)nonyl]benzoic acid
PubChem CID90051531
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name4-[9-(4-carboxyphenyl)nonyl]benzoic acid
SMILESO=C(O)c1ccc(CCCCCCCCCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C23H28O4/c24-22(25)20-14-10-18(11-15-20)8-6-4-2-1-3-5-7-9-19-12-16-21(17-13-19)23(26)27/h10-17H,1-9H2,(H,24,25)(H,26,27)
InChIKeyYUNJTCOLDOYLHU-UHFFFAOYSA-N
XLogP5.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-iodobutyl)benzoic acid
CID 86118519
4-(6-methylheptyl)benzoic acid
CID 70349425
4-(4-dodecylphenyl)benzoic acid
CID 3092136
4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid
CID 67375612
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
4-(4-cyanobutyl)benzoic acid
CID 134098566
4-dec-8-enylbenzoic acid
CID 151842838
4-[(E)-octadec-9-enyl]benzoic acid
CID 67928676
4-(2-hydroxyethyl)benzoic acid
CID 506062
4-[5-(4-hydroxyphenyl)-5-oxopentyl]benzoic acid
CID 72714561
4-[2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715405

Frequently Asked Questions

What is the IUPAC name of 4-[9-(4-carboxyphenyl)nonyl]benzoic acid?
The IUPAC name of 4-[9-(4-carboxyphenyl)nonyl]benzoic acid (CID 90051531) is 4-[9-(4-carboxyphenyl)nonyl]benzoic acid.
What is the SMILES notation for 4-[9-(4-carboxyphenyl)nonyl]benzoic acid?
The canonical SMILES for 4-[9-(4-carboxyphenyl)nonyl]benzoic acid is O=C(O)c1ccc(CCCCCCCCCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[9-(4-carboxyphenyl)nonyl]benzoic acid?
The InChIKey is YUNJTCOLDOYLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c24-22(25)20-14-10-18(11-15-20)8-6-4-2-1-3-5-7-9-19-12-16-21(17-13-19)23(26)27/h10-17H,1-9H2,(H,24,25)(H,26,27).
What are the key properties of 4-[9-(4-carboxyphenyl)nonyl]benzoic acid?
4-[9-(4-carboxyphenyl)nonyl]benzoic acid has a molecular weight of 368.47 g/mol, XLogP of 5.60, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(4-carboxyphenyl)nonyl]benzoic acid is sourced from PubChem (CID 90051531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).