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

C14H19BrO4 — CID 61484672

IUPAC5-bromo-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
SMILESCC(C)CCOCCOc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C14H19BrO4/c1-10(2)5-6-18-7-8-19-13-4-3-11(15)9-12(13)14(16)17/h3-4,9-10H,5-8H2,1-2H3,(H,16,17)
InChIKeySEQOPLFWKXITOH-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.59
Rot. Bonds8

About 5-bromo-2-[2-(3-methylbutoxy)ethoxy]benzoic acid

5-bromo-2-[2-(3-methylbutoxy)ethoxy]benzoic acid (PubChem CID 61484672) has the molecular formula C14H19BrO4 and a molecular weight of 331.21 g/mol. Its IUPAC name is 5-bromo-2-[2-(3-methylbutoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
PubChem CID61484672
Molecular FormulaC14H19BrO4
Molecular Weight331.21 g/mol
Exact Mass330.05
IUPAC Name5-bromo-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
SMILESCC(C)CCOCCOc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C14H19BrO4/c1-10(2)5-6-18-7-8-19-13-4-3-11(15)9-12(13)14(16)17/h3-4,9-10H,5-8H2,1-2H3,(H,16,17)
InChIKeySEQOPLFWKXITOH-UHFFFAOYSA-N
XLogP3.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethanone
CID 61059118
5-bromo-2-(2-ethoxyethoxy)benzoic acid
CID 43387801
2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 43532277
5-bromo-2-(3-methylbutoxy)benzamide
CID 67555588
2-[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]benzoic acid
CID 54856145
5-bromo-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzoic acid
CID 22683649
5-bromo-2-(3-methylbutoxy)-N-phenylbenzamide
CID 17350689
2-amino-4-methoxy-5-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61484296
5-bromo-2-nonoxybenzoic acid
CID 43129492
5-bromo-2-[5-bromo-2-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854198
5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]benzoic acid
CID 54879103
5-bromo-N-[4-(2-methoxyethoxy)phenyl]-2-(3-methylbutoxy)benzamide
CID 17350835

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(3-methylbutoxy)ethoxy]benzoic acid?
The IUPAC name of 5-bromo-2-[2-(3-methylbutoxy)ethoxy]benzoic acid (CID 61484672) is 5-bromo-2-[2-(3-methylbutoxy)ethoxy]benzoic acid.
What is the SMILES notation for 5-bromo-2-[2-(3-methylbutoxy)ethoxy]benzoic acid?
The canonical SMILES for 5-bromo-2-[2-(3-methylbutoxy)ethoxy]benzoic acid is CC(C)CCOCCOc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[2-(3-methylbutoxy)ethoxy]benzoic acid?
The InChIKey is SEQOPLFWKXITOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO4/c1-10(2)5-6-18-7-8-19-13-4-3-11(15)9-12(13)14(16)17/h3-4,9-10H,5-8H2,1-2H3,(H,16,17).
What are the key properties of 5-bromo-2-[2-(3-methylbutoxy)ethoxy]benzoic acid?
5-bromo-2-[2-(3-methylbutoxy)ethoxy]benzoic acid has a molecular weight of 331.21 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(3-methylbutoxy)ethoxy]benzoic acid is sourced from PubChem (CID 61484672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).