4-octoxybenzoic acid

C15H22O3 — CID 17231

IUPAC4-octoxybenzoic acid
SMILESCCCCCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H22O3/c1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17/h8-11H,2-7,12H2,1H3,(H,16,17)
InChIKeyIALWCYFULVHLEC-UHFFFAOYSA-N
MW250.34 g/mol
LogP4.12
Rot. Bonds9

About 4-octoxybenzoic acid

4-octoxybenzoic acid (PubChem CID 17231) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-octoxybenzoic acid.

Molecular Properties

Compound Name4-octoxybenzoic acid
PubChem CID17231
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name4-octoxybenzoic acid
SMILESCCCCCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H22O3/c1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17/h8-11H,2-7,12H2,1H3,(H,16,17)
InChIKeyIALWCYFULVHLEC-UHFFFAOYSA-N
XLogP4.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.12
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-octoxybenzoic acid?
The IUPAC name of 4-octoxybenzoic acid (CID 17231) is 4-octoxybenzoic acid.
What is the SMILES notation for 4-octoxybenzoic acid?
The canonical SMILES for 4-octoxybenzoic acid is CCCCCCCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-octoxybenzoic acid?
The InChIKey is IALWCYFULVHLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17/h8-11H,2-7,12H2,1H3,(H,16,17).
What are the key properties of 4-octoxybenzoic acid?
4-octoxybenzoic acid has a molecular weight of 250.34 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octoxybenzoic acid is sourced from PubChem (CID 17231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).