4-(2-bromopropan-2-yloxy)benzoic acid

C10H11BrO3 — CID 174654971

IUPAC4-(2-bromopropan-2-yloxy)benzoic acid
SMILESCC(C)(Br)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H11BrO3/c1-10(2,11)14-8-5-3-7(4-6-8)9(12)13/h3-6H,1-2H3,(H,12,13)
InChIKeyGQDMRZXVANGAOK-UHFFFAOYSA-N
MW259.10 g/mol
LogP2.89
Rot. Bonds3

About 4-(2-bromopropan-2-yloxy)benzoic acid

4-(2-bromopropan-2-yloxy)benzoic acid (PubChem CID 174654971) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is 4-(2-bromopropan-2-yloxy)benzoic acid.

Molecular Properties

Compound Name4-(2-bromopropan-2-yloxy)benzoic acid
PubChem CID174654971
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Name4-(2-bromopropan-2-yloxy)benzoic acid
SMILESCC(C)(Br)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H11BrO3/c1-10(2,11)14-8-5-3-7(4-6-8)9(12)13/h3-6H,1-2H3,(H,12,13)
InChIKeyGQDMRZXVANGAOK-UHFFFAOYSA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1,1-dimethoxyethoxy)benzoic acid
CID 174603302
4-(1-amino-2-methylpropan-2-yl)oxybenzoic acid
CID 117053492
4-[2-[4-(2-phenoxypropan-2-yl)phenoxy]propan-2-yl]benzoic acid
CID 142080279
4-(4-hydroxy-2,4-dimethylpentan-2-yl)oxybenzoic acid
CID 143021723
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
4-methoxybenzoic acid;hydrobromide
CID 172731707
4-methoxybenzoic acid;silver
CID 140722019
terephthalic acid
CID 160582437
2-hydroperoxy-2-methylpropane;terephthalic acid
CID 160701504
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
4-[2-[4-(2-carboxypropan-2-yloxy)phenyl]ethoxy]benzoic acid
CID 141111736

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromopropan-2-yloxy)benzoic acid?
The IUPAC name of 4-(2-bromopropan-2-yloxy)benzoic acid (CID 174654971) is 4-(2-bromopropan-2-yloxy)benzoic acid.
What is the SMILES notation for 4-(2-bromopropan-2-yloxy)benzoic acid?
The canonical SMILES for 4-(2-bromopropan-2-yloxy)benzoic acid is CC(C)(Br)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-bromopropan-2-yloxy)benzoic acid?
The InChIKey is GQDMRZXVANGAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3/c1-10(2,11)14-8-5-3-7(4-6-8)9(12)13/h3-6H,1-2H3,(H,12,13).
What are the key properties of 4-(2-bromopropan-2-yloxy)benzoic acid?
4-(2-bromopropan-2-yloxy)benzoic acid has a molecular weight of 259.10 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromopropan-2-yloxy)benzoic acid is sourced from PubChem (CID 174654971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).