4-ethoxybenzoic acid

C9H10O3 — CID 12093

IUPAC4-ethoxybenzoic acid
SMILESCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H10O3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
InChIKeySHSGDXCJYVZFTP-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.78
Rot. Bonds3

About 4-ethoxybenzoic acid

4-ethoxybenzoic acid (PubChem CID 12093) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 4-ethoxybenzoic acid.

Molecular Properties

Compound Name4-ethoxybenzoic acid
PubChem CID12093
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name4-ethoxybenzoic acid
SMILESCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H10O3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
InChIKeySHSGDXCJYVZFTP-UHFFFAOYSA-N
XLogP1.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxybenzoic acid?
The IUPAC name of 4-ethoxybenzoic acid (CID 12093) is 4-ethoxybenzoic acid.
What is the SMILES notation for 4-ethoxybenzoic acid?
The canonical SMILES for 4-ethoxybenzoic acid is CCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-ethoxybenzoic acid?
The InChIKey is SHSGDXCJYVZFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11).
What are the key properties of 4-ethoxybenzoic acid?
4-ethoxybenzoic acid has a molecular weight of 166.18 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxybenzoic acid is sourced from PubChem (CID 12093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).