5-bromo-2-(2-hydroxy-2,3-dimethylbutoxy)benzaldehyde

C13H17BrO3 — CID 114493960

IUPAC5-bromo-2-(2-hydroxy-2,3-dimethylbutoxy)benzaldehyde
SMILESCC(C)C(C)(O)COc1ccc(Br)cc1C=O
InChIInChI=1S/C13H17BrO3/c1-9(2)13(3,16)8-17-12-5-4-11(14)6-10(12)7-15/h4-7,9,16H,8H2,1-3H3
InChIKeyWWNQDTPJKHQUET-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.05
Rot. Bonds5

About 5-bromo-2-(2-hydroxy-2,3-dimethylbutoxy)benzaldehyde

5-bromo-2-(2-hydroxy-2,3-dimethylbutoxy)benzaldehyde (PubChem CID 114493960) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 5-bromo-2-(2-hydroxy-2,3-dimethylbutoxy)benzaldehyde.

Molecular Properties

Compound Name5-bromo-2-(2-hydroxy-2,3-dimethylbutoxy)benzaldehyde
PubChem CID114493960
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name5-bromo-2-(2-hydroxy-2,3-dimethylbutoxy)benzaldehyde
SMILESCC(C)C(C)(O)COc1ccc(Br)cc1C=O
InChIInChI=1S/C13H17BrO3/c1-9(2)13(3,16)8-17-12-5-4-11(14)6-10(12)7-15/h4-7,9,16H,8H2,1-3H3
InChIKeyWWNQDTPJKHQUET-UHFFFAOYSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxy-2,3-dimethylbutoxy)-5-methylbenzaldehyde
CID 114494012
tert-butyl N-[(2S)-1-(4-bromo-2-formylphenoxy)-2,4-dimethylpentan-2-yl]carbamate
CID 129292450
5-bromo-2-(3-methylbutoxy)benzaldehyde
CID 3816179
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate
CID 126961724
2-(4-bromo-2-formylphenoxy)-N-methyl-N-propan-2-ylacetamide
CID 28834277
ethyl 2-(4-bromo-2-formylphenoxy)acetate
CID 880259
2-(4-bromo-2-formylphenoxy)-N-(tert-butylcarbamoyl)acetamide
CID 7819916
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]-N-methylcarbamate
CID 86627416
1-(3-bromophenoxy)-2,3-dimethylbutan-2-ol
CID 114447732
(4-bromo-2-formylphenyl) 2,2-dimethylpropanoate
CID 134095044
5-bromo-2-(3-fluoropropoxy)benzaldehyde
CID 81106104
2-(4-bromo-2-formylphenoxy)-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 7819961

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-hydroxy-2,3-dimethylbutoxy)benzaldehyde?
The IUPAC name of 5-bromo-2-(2-hydroxy-2,3-dimethylbutoxy)benzaldehyde (CID 114493960) is 5-bromo-2-(2-hydroxy-2,3-dimethylbutoxy)benzaldehyde.
What is the SMILES notation for 5-bromo-2-(2-hydroxy-2,3-dimethylbutoxy)benzaldehyde?
The canonical SMILES for 5-bromo-2-(2-hydroxy-2,3-dimethylbutoxy)benzaldehyde is CC(C)C(C)(O)COc1ccc(Br)cc1C=O.
What is the InChIKey of 5-bromo-2-(2-hydroxy-2,3-dimethylbutoxy)benzaldehyde?
The InChIKey is WWNQDTPJKHQUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-9(2)13(3,16)8-17-12-5-4-11(14)6-10(12)7-15/h4-7,9,16H,8H2,1-3H3.
What are the key properties of 5-bromo-2-(2-hydroxy-2,3-dimethylbutoxy)benzaldehyde?
5-bromo-2-(2-hydroxy-2,3-dimethylbutoxy)benzaldehyde has a molecular weight of 301.18 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-hydroxy-2,3-dimethylbutoxy)benzaldehyde is sourced from PubChem (CID 114493960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).