3-ethoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid

C16H24O5 — CID 61484674

IUPAC3-ethoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
SMILESCCOc1cccc(C(=O)O)c1OCCOCCC(C)C
InChIInChI=1S/C16H24O5/c1-4-20-14-7-5-6-13(16(17)18)15(14)21-11-10-19-9-8-12(2)3/h5-7,12H,4,8-11H2,1-3H3,(H,17,18)
InChIKeyRYLDUBAOVIRPPD-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.22
Rot. Bonds10

About 3-ethoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid

3-ethoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid (PubChem CID 61484674) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is 3-ethoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-ethoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
PubChem CID61484674
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name3-ethoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
SMILESCCOc1cccc(C(=O)O)c1OCCOCCC(C)C
InChIInChI=1S/C16H24O5/c1-4-20-14-7-5-6-13(16(17)18)15(14)21-11-10-19-9-8-12(2)3/h5-7,12H,4,8-11H2,1-3H3,(H,17,18)
InChIKeyRYLDUBAOVIRPPD-UHFFFAOYSA-N
XLogP3.22
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-ethoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61483895
2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 43532277
3-ethoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoic acid
CID 115942755
3-ethoxy-2-(2-hydroxypropoxy)benzoic acid
CID 60884976
2-(3,3-dimethylbutoxy)-3-ethoxybenzoic acid
CID 61481125
3-ethoxy-2-(2-phenylethoxy)benzoic acid
CID 43366597
3-ethoxy-2-pentan-2-yloxybenzoic acid
CID 107890294
2-(2-carboxy-2-methylpropoxy)-3-ethoxybenzoic acid
CID 79624013
1-(chloromethyl)-3-ethoxy-2-(3-methylbutoxy)benzene
CID 43366787
5-bromo-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61484672
3-[2-(3-methylbutoxy)ethoxy]pyridine-2-carboxylic acid
CID 54956088
2-(3-methylbutoxy)-3-nitrobenzoic acid
CID 113355002

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid?
The IUPAC name of 3-ethoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid (CID 61484674) is 3-ethoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid.
What is the SMILES notation for 3-ethoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid?
The canonical SMILES for 3-ethoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid is CCOc1cccc(C(=O)O)c1OCCOCCC(C)C.
What is the InChIKey of 3-ethoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid?
The InChIKey is RYLDUBAOVIRPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-4-20-14-7-5-6-13(16(17)18)15(14)21-11-10-19-9-8-12(2)3/h5-7,12H,4,8-11H2,1-3H3,(H,17,18).
What are the key properties of 3-ethoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid?
3-ethoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid has a molecular weight of 296.36 g/mol, XLogP of 3.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid is sourced from PubChem (CID 61484674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).