3-bromo-2-(2-butoxyethoxy)benzoic acid

C13H17BrO4 — CID 54956549

IUPAC3-bromo-2-(2-butoxyethoxy)benzoic acid
SMILESCCCCOCCOc1c(Br)cccc1C(=O)O
InChIInChI=1S/C13H17BrO4/c1-2-3-7-17-8-9-18-12-10(13(15)16)5-4-6-11(12)14/h4-6H,2-3,7-9H2,1H3,(H,15,16)
InChIKeyQHADHYIJSRWMGG-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.34
Rot. Bonds8

About 3-bromo-2-(2-butoxyethoxy)benzoic acid

3-bromo-2-(2-butoxyethoxy)benzoic acid (PubChem CID 54956549) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is 3-bromo-2-(2-butoxyethoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-(2-butoxyethoxy)benzoic acid
PubChem CID54956549
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Name3-bromo-2-(2-butoxyethoxy)benzoic acid
SMILESCCCCOCCOc1c(Br)cccc1C(=O)O
InChIInChI=1S/C13H17BrO4/c1-2-3-7-17-8-9-18-12-10(13(15)16)5-4-6-11(12)14/h4-6H,2-3,7-9H2,1H3,(H,15,16)
InChIKeyQHADHYIJSRWMGG-UHFFFAOYSA-N
XLogP3.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.34
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

3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61490443
3-bromo-2-(3-methoxypropoxy)benzoic acid
CID 61391132
3-bromo-2-(2-hydroxyethoxy)benzoic acid
CID 61391225
2-butoxy-3-fluorobenzoic acid
CID 62648647
3-bromo-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 113326440
2-butoxy-3-butylbenzoic acid
CID 22223226
4-bromo-2-butoxy-3-fluorobenzoic acid
CID 177115483
1-butoxybutane;2-hydroxybenzoic acid
CID 160692059
2-amino-4-bromo-5-(2-butoxyethoxy)benzoic acid
CID 114278437
3-bromo-2-butoxy-5-methylbenzoic acid
CID 146035502
3-amino-2-pentoxybenzoic acid
CID 112579762
2-heptoxy-3-methylbenzoic acid
CID 54560597

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(2-butoxyethoxy)benzoic acid?
The IUPAC name of 3-bromo-2-(2-butoxyethoxy)benzoic acid (CID 54956549) is 3-bromo-2-(2-butoxyethoxy)benzoic acid.
What is the SMILES notation for 3-bromo-2-(2-butoxyethoxy)benzoic acid?
The canonical SMILES for 3-bromo-2-(2-butoxyethoxy)benzoic acid is CCCCOCCOc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-(2-butoxyethoxy)benzoic acid?
The InChIKey is QHADHYIJSRWMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-2-3-7-17-8-9-18-12-10(13(15)16)5-4-6-11(12)14/h4-6H,2-3,7-9H2,1H3,(H,15,16).
What are the key properties of 3-bromo-2-(2-butoxyethoxy)benzoic acid?
3-bromo-2-(2-butoxyethoxy)benzoic acid has a molecular weight of 317.18 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2-butoxyethoxy)benzoic acid is sourced from PubChem (CID 54956549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).