3,5-dibromo-4-(2-hydroxy-3,3-dimethylbutoxy)benzaldehyde

C13H16Br2O3 — CID 114265273

IUPAC3,5-dibromo-4-(2-hydroxy-3,3-dimethylbutoxy)benzaldehyde
SMILESCC(C)(C)C(O)COc1c(Br)cc(C=O)cc1Br
InChIInChI=1S/C13H16Br2O3/c1-13(2,3)11(17)7-18-12-9(14)4-8(6-16)5-10(12)15/h4-6,11,17H,7H2,1-3H3
InChIKeyKMEXOPNGDGUHDU-UHFFFAOYSA-N
MW380.08 g/mol
LogP3.81
Rot. Bonds4

About 3,5-dibromo-4-(2-hydroxy-3,3-dimethylbutoxy)benzaldehyde

3,5-dibromo-4-(2-hydroxy-3,3-dimethylbutoxy)benzaldehyde (PubChem CID 114265273) has the molecular formula C13H16Br2O3 and a molecular weight of 380.08 g/mol. Its IUPAC name is 3,5-dibromo-4-(2-hydroxy-3,3-dimethylbutoxy)benzaldehyde.

Molecular Properties

Compound Name3,5-dibromo-4-(2-hydroxy-3,3-dimethylbutoxy)benzaldehyde
PubChem CID114265273
Molecular FormulaC13H16Br2O3
Molecular Weight380.08 g/mol
Exact Mass377.95
IUPAC Name3,5-dibromo-4-(2-hydroxy-3,3-dimethylbutoxy)benzaldehyde
SMILESCC(C)(C)C(O)COc1c(Br)cc(C=O)cc1Br
InChIInChI=1S/C13H16Br2O3/c1-13(2,3)11(17)7-18-12-9(14)4-8(6-16)5-10(12)15/h4-6,11,17H,7H2,1-3H3
InChIKeyKMEXOPNGDGUHDU-UHFFFAOYSA-N
XLogP3.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.08
LogP ≤ 53.81
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

3,5-dibromo-4-(3-hydroxy-3-methylbutoxy)benzaldehyde
CID 107738170
3,5-dibromo-4-(3,3-dimethylbutoxy)benzaldehyde
CID 107738096
3,5-dibromo-4-(2-ethyl-2-hydroxybutoxy)benzaldehyde
CID 107738233
3-bromo-4-(2-hydroxybutoxy)-5-methoxybenzaldehyde
CID 60886226
3,5-dibromo-4-butoxybenzaldehyde
CID 103601560
3,5-dibromo-4-(3-chloro-2-methylprop-2-enoxy)benzaldehyde
CID 106438593
3-bromo-4-(3-ethoxy-2-hydroxypropoxy)-5-methoxybenzaldehyde
CID 63931761
3,5-dibromo-4-(3-bromopropoxy)benzaldehyde
CID 86075409
3,5-dibromo-4-[(4-propan-2-ylphenyl)methoxy]benzaldehyde
CID 107738328
2-(2,6-dibromo-4-formylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 107738387
3,5-dibromo-4-[3-(2-methoxyethoxy)propoxy]benzaldehyde
CID 107738282
3,5-dibromo-4-(2-hydroxypropoxy)benzoic acid
CID 107738565

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-(2-hydroxy-3,3-dimethylbutoxy)benzaldehyde?
The IUPAC name of 3,5-dibromo-4-(2-hydroxy-3,3-dimethylbutoxy)benzaldehyde (CID 114265273) is 3,5-dibromo-4-(2-hydroxy-3,3-dimethylbutoxy)benzaldehyde.
What is the SMILES notation for 3,5-dibromo-4-(2-hydroxy-3,3-dimethylbutoxy)benzaldehyde?
The canonical SMILES for 3,5-dibromo-4-(2-hydroxy-3,3-dimethylbutoxy)benzaldehyde is CC(C)(C)C(O)COc1c(Br)cc(C=O)cc1Br.
What is the InChIKey of 3,5-dibromo-4-(2-hydroxy-3,3-dimethylbutoxy)benzaldehyde?
The InChIKey is KMEXOPNGDGUHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2O3/c1-13(2,3)11(17)7-18-12-9(14)4-8(6-16)5-10(12)15/h4-6,11,17H,7H2,1-3H3.
What are the key properties of 3,5-dibromo-4-(2-hydroxy-3,3-dimethylbutoxy)benzaldehyde?
3,5-dibromo-4-(2-hydroxy-3,3-dimethylbutoxy)benzaldehyde has a molecular weight of 380.08 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-(2-hydroxy-3,3-dimethylbutoxy)benzaldehyde is sourced from PubChem (CID 114265273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).