4-[1-(4-carboxyphenyl)octyl]benzoic acid

C22H26O4 — CID 22642355

IUPAC4-[1-(4-carboxyphenyl)octyl]benzoic acid
SMILESCCCCCCCC(c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H26O4/c1-2-3-4-5-6-7-20(16-8-12-18(13-9-16)21(23)24)17-10-14-19(15-11-17)22(25)26/h8-15,20H,2-7H2,1H3,(H,23,24)(H,25,26)
InChIKeyWMZCGKFOAMTFDP-UHFFFAOYSA-N
MW354.45 g/mol
LogP5.58
Rot. Bonds10

About 4-[1-(4-carboxyphenyl)octyl]benzoic acid

4-[1-(4-carboxyphenyl)octyl]benzoic acid (PubChem CID 22642355) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-[1-(4-carboxyphenyl)octyl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-carboxyphenyl)octyl]benzoic acid
PubChem CID22642355
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name4-[1-(4-carboxyphenyl)octyl]benzoic acid
SMILESCCCCCCCC(c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H26O4/c1-2-3-4-5-6-7-20(16-8-12-18(13-9-16)21(23)24)17-10-14-19(15-11-17)22(25)26/h8-15,20H,2-7H2,1H3,(H,23,24)(H,25,26)
InChIKeyWMZCGKFOAMTFDP-UHFFFAOYSA-N
XLogP5.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.58
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

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CID 67568318
4-(1-trimethylsilyloctyl)benzoic acid
CID 19763849
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CID 66671223
4-aminobenzoic acid;(2R)-octan-2-ol
CID 71443340
4-[(5S)-dodecan-5-yl]oxybenzoic acid
CID 129396336
4-hydroxy-3-(1-phenylhexyl)benzoic acid
CID 123966093
4-(1-carboxydecoxy)benzoic acid
CID 23304106
4-(1-carboxypentadecylamino)benzoic acid
CID 57200267
1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene
CID 21436596
4-[1-[4-[1-[4-[1-(4-aminophenyl)decyl]phenyl]pentyl]phenyl]decyl]aniline
CID 22919999
4-[1-[4-[1-[4-[1-(4-aminophenyl)pentyl]phenyl]decyl]phenyl]pentyl]aniline
CID 22920190
1-[4-(1-hydroxyoctadecyl)phenyl]ethanone
CID 175118558

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-carboxyphenyl)octyl]benzoic acid?
The IUPAC name of 4-[1-(4-carboxyphenyl)octyl]benzoic acid (CID 22642355) is 4-[1-(4-carboxyphenyl)octyl]benzoic acid.
What is the SMILES notation for 4-[1-(4-carboxyphenyl)octyl]benzoic acid?
The canonical SMILES for 4-[1-(4-carboxyphenyl)octyl]benzoic acid is CCCCCCCC(c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-(4-carboxyphenyl)octyl]benzoic acid?
The InChIKey is WMZCGKFOAMTFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-2-3-4-5-6-7-20(16-8-12-18(13-9-16)21(23)24)17-10-14-19(15-11-17)22(25)26/h8-15,20H,2-7H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 4-[1-(4-carboxyphenyl)octyl]benzoic acid?
4-[1-(4-carboxyphenyl)octyl]benzoic acid has a molecular weight of 354.45 g/mol, XLogP of 5.58, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-carboxyphenyl)octyl]benzoic acid is sourced from PubChem (CID 22642355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).