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

C15H22O5 — CID 61483895

IUPAC3-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
SMILESCOc1cccc(C(=O)O)c1OCCOCCC(C)C
InChIInChI=1S/C15H22O5/c1-11(2)7-8-19-9-10-20-14-12(15(16)17)5-4-6-13(14)18-3/h4-6,11H,7-10H2,1-3H3,(H,16,17)
InChIKeyIJWOKADPHUGHSJ-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.83
Rot. Bonds9

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

3-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid (PubChem CID 61483895) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
PubChem CID61483895
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name3-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
SMILESCOc1cccc(C(=O)O)c1OCCOCCC(C)C
InChIInChI=1S/C15H22O5/c1-11(2)7-8-19-9-10-20-14-12(15(16)17)5-4-6-13(14)18-3/h4-6,11H,7-10H2,1-3H3,(H,16,17)
InChIKeyIJWOKADPHUGHSJ-UHFFFAOYSA-N
XLogP2.83
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61484674
2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 43532277
3-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 20991667
2-[2-(4-chlorophenoxy)ethoxy]-3-methoxybenzoic acid
CID 22680011
2-amino-4-methoxy-5-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61484296
3-methoxy-2-[2-(2-phenylphenoxy)ethoxy]benzoic acid
CID 22687712
2-(3-hydroxy-3-methylbutoxy)-3-methoxybenzoic acid
CID 79359631
3-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190588
2-methoxy-3-(2-methylpropoxy)benzoic acid
CID 82161609
3-methoxy-2-(2-propylsulfonylethoxy)benzoic acid
CID 106721769
3-methoxy-2-[2-(1-methoxypropan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 61379229
3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid
CID 61379741

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid?
The IUPAC name of 3-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid (CID 61483895) is 3-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid.
What is the SMILES notation for 3-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid?
The canonical SMILES for 3-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid is COc1cccc(C(=O)O)c1OCCOCCC(C)C.
What is the InChIKey of 3-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid?
The InChIKey is IJWOKADPHUGHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-11(2)7-8-19-9-10-20-14-12(15(16)17)5-4-6-13(14)18-3/h4-6,11H,7-10H2,1-3H3,(H,16,17).
What are the key properties of 3-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid?
3-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid has a molecular weight of 282.34 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid is sourced from PubChem (CID 61483895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).