4-octylbenzoic acid

C15H22O2 — CID 19147

IUPAC4-octylbenzoic acid
SMILESCCCCCCCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H22O2/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)15(16)17/h9-12H,2-8H2,1H3,(H,16,17)
InChIKeyZQLDNJKHLQOJGE-UHFFFAOYSA-N
MW234.34 g/mol
LogP4.29
Rot. Bonds8

About 4-octylbenzoic acid

4-octylbenzoic acid (PubChem CID 19147) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 4-octylbenzoic acid.

Molecular Properties

Compound Name4-octylbenzoic acid
PubChem CID19147
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name4-octylbenzoic acid
SMILESCCCCCCCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H22O2/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)15(16)17/h9-12H,2-8H2,1H3,(H,16,17)
InChIKeyZQLDNJKHLQOJGE-UHFFFAOYSA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-octylbenzoic acid?
The IUPAC name of 4-octylbenzoic acid (CID 19147) is 4-octylbenzoic acid.
What is the SMILES notation for 4-octylbenzoic acid?
The canonical SMILES for 4-octylbenzoic acid is CCCCCCCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-octylbenzoic acid?
The InChIKey is ZQLDNJKHLQOJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)15(16)17/h9-12H,2-8H2,1H3,(H,16,17).
What are the key properties of 4-octylbenzoic acid?
4-octylbenzoic acid has a molecular weight of 234.34 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octylbenzoic acid is sourced from PubChem (CID 19147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).