4-(4-octoxyphenyl)benzoic acid

C21H26O3 — CID 2802556

IUPAC4-(4-octoxyphenyl)benzoic acid
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H26O3/c1-2-3-4-5-6-7-16-24-20-14-12-18(13-15-20)17-8-10-19(11-9-17)21(22)23/h8-15H,2-7,16H2,1H3,(H,22,23)
InChIKeyYNBBQLUKHHSKPW-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.79
Rot. Bonds10

About 4-(4-octoxyphenyl)benzoic acid

4-(4-octoxyphenyl)benzoic acid (PubChem CID 2802556) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 4-(4-octoxyphenyl)benzoic acid.

Molecular Properties

Compound Name4-(4-octoxyphenyl)benzoic acid
PubChem CID2802556
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name4-(4-octoxyphenyl)benzoic acid
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H26O3/c1-2-3-4-5-6-7-16-24-20-14-12-18(13-15-20)17-8-10-19(11-9-17)21(22)23/h8-15H,2-7,16H2,1H3,(H,22,23)
InChIKeyYNBBQLUKHHSKPW-UHFFFAOYSA-N
XLogP5.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-octoxyphenyl)benzoic acid?
The IUPAC name of 4-(4-octoxyphenyl)benzoic acid (CID 2802556) is 4-(4-octoxyphenyl)benzoic acid.
What is the SMILES notation for 4-(4-octoxyphenyl)benzoic acid?
The canonical SMILES for 4-(4-octoxyphenyl)benzoic acid is CCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-(4-octoxyphenyl)benzoic acid?
The InChIKey is YNBBQLUKHHSKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-2-3-4-5-6-7-16-24-20-14-12-18(13-15-20)17-8-10-19(11-9-17)21(22)23/h8-15H,2-7,16H2,1H3,(H,22,23).
What are the key properties of 4-(4-octoxyphenyl)benzoic acid?
4-(4-octoxyphenyl)benzoic acid has a molecular weight of 326.44 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-octoxyphenyl)benzoic acid is sourced from PubChem (CID 2802556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).