3-ethoxybenzoic acid

C9H10O3 — CID 12126

IUPAC3-ethoxybenzoic acid
SMILESCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
InChIKeyDTFQMPQJMDEWKJ-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.78
Rot. Bonds3

About 3-ethoxybenzoic acid

3-ethoxybenzoic acid (PubChem CID 12126) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3-ethoxybenzoic acid.

Molecular Properties

Compound Name3-ethoxybenzoic acid
PubChem CID12126
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name3-ethoxybenzoic acid
SMILESCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
InChIKeyDTFQMPQJMDEWKJ-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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Related Compounds

Aspirin
CID 2244
3-Phenoxybenzoic acid
CID 19539
3-Hydroxybenzoic Acid
CID 7420
Veratric Acid
CID 7121
3-Phenoxybenzaldehyde
CID 38284
5-Methoxysalicylic Acid
CID 75787
4-Methoxybenzoic Acid
CID 7478
Phenyl benzoate
CID 7169
2-Methoxybenzoic acid
CID 11370
3-Methoxybenzoic Acid
CID 11461
3-Methoxybenzaldehyde
CID 11569
Ethyl anisate
CID 60979

Frequently Asked Questions

What is the IUPAC name of 3-ethoxybenzoic acid?
The IUPAC name of 3-ethoxybenzoic acid (CID 12126) is 3-ethoxybenzoic acid.
What is the SMILES notation for 3-ethoxybenzoic acid?
The canonical SMILES for 3-ethoxybenzoic acid is CCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-ethoxybenzoic acid?
The InChIKey is DTFQMPQJMDEWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11).
What are the key properties of 3-ethoxybenzoic acid?
3-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 3-ethoxybenzoic acid is sourced from PubChem (CID 12126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).