3,5-dibromo-4-(3-hydroxy-3-methylbutoxy)benzaldehyde

C12H14Br2O3 — CID 107738170

IUPAC3,5-dibromo-4-(3-hydroxy-3-methylbutoxy)benzaldehyde
SMILESCC(C)(O)CCOc1c(Br)cc(C=O)cc1Br
InChIInChI=1S/C12H14Br2O3/c1-12(2,16)3-4-17-11-9(13)5-8(7-15)6-10(11)14/h5-7,16H,3-4H2,1-2H3
InChIKeyZPJPWZNHTXMXBE-UHFFFAOYSA-N
MW366.05 g/mol
LogP3.56
Rot. Bonds5

About 3,5-dibromo-4-(3-hydroxy-3-methylbutoxy)benzaldehyde

3,5-dibromo-4-(3-hydroxy-3-methylbutoxy)benzaldehyde (PubChem CID 107738170) has the molecular formula C12H14Br2O3 and a molecular weight of 366.05 g/mol. Its IUPAC name is 3,5-dibromo-4-(3-hydroxy-3-methylbutoxy)benzaldehyde.

Molecular Properties

Compound Name3,5-dibromo-4-(3-hydroxy-3-methylbutoxy)benzaldehyde
PubChem CID107738170
Molecular FormulaC12H14Br2O3
Molecular Weight366.05 g/mol
Exact Mass363.93
IUPAC Name3,5-dibromo-4-(3-hydroxy-3-methylbutoxy)benzaldehyde
SMILESCC(C)(O)CCOc1c(Br)cc(C=O)cc1Br
InChIInChI=1S/C12H14Br2O3/c1-12(2,16)3-4-17-11-9(13)5-8(7-15)6-10(11)14/h5-7,16H,3-4H2,1-2H3
InChIKeyZPJPWZNHTXMXBE-UHFFFAOYSA-N
XLogP3.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.05
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,5-dibromo-4-(3-hydroxy-3-methylbutoxy)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-dibromo-4-(3,3-dimethylbutoxy)benzaldehyde
CID 107738096
4-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-2-methylbutan-2-ol
CID 107738999
3,5-dibromo-4-butoxybenzaldehyde
CID 103601560
3,5-dibromo-4-(2-ethyl-2-hydroxybutoxy)benzaldehyde
CID 107738233
3,5-dibromo-4-(3-bromopropoxy)benzaldehyde
CID 86075409
3,5-dibromo-4-(2-hydroxy-3,3-dimethylbutoxy)benzaldehyde
CID 114265273
3,5-dichloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde
CID 79355476
3,5-dibromo-4-[3-(2-methoxyethoxy)propoxy]benzaldehyde
CID 107738282
3,5-dibromo-4-(3-chloro-2-methylprop-2-enoxy)benzaldehyde
CID 106438593
2-methyl-4-(2,4,6-trimethylphenoxy)butan-2-ol
CID 79360580
4-(3,3-dimethylbutoxy)-3,5-difluorobenzaldehyde
CID 79892136
3-bromo-4-(2-bromoethoxy)-5-methoxybenzaldehyde
CID 22999184

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-(3-hydroxy-3-methylbutoxy)benzaldehyde?
The IUPAC name of 3,5-dibromo-4-(3-hydroxy-3-methylbutoxy)benzaldehyde (CID 107738170) is 3,5-dibromo-4-(3-hydroxy-3-methylbutoxy)benzaldehyde.
What is the SMILES notation for 3,5-dibromo-4-(3-hydroxy-3-methylbutoxy)benzaldehyde?
The canonical SMILES for 3,5-dibromo-4-(3-hydroxy-3-methylbutoxy)benzaldehyde is CC(C)(O)CCOc1c(Br)cc(C=O)cc1Br.
What is the InChIKey of 3,5-dibromo-4-(3-hydroxy-3-methylbutoxy)benzaldehyde?
The InChIKey is ZPJPWZNHTXMXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O3/c1-12(2,16)3-4-17-11-9(13)5-8(7-15)6-10(11)14/h5-7,16H,3-4H2,1-2H3.
What are the key properties of 3,5-dibromo-4-(3-hydroxy-3-methylbutoxy)benzaldehyde?
3,5-dibromo-4-(3-hydroxy-3-methylbutoxy)benzaldehyde has a molecular weight of 366.05 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-(3-hydroxy-3-methylbutoxy)benzaldehyde is sourced from PubChem (CID 107738170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).