3,5-dibromo-4-(2-ethyl-2-hydroxybutoxy)benzaldehyde

C13H16Br2O3 — CID 107738233

IUPAC3,5-dibromo-4-(2-ethyl-2-hydroxybutoxy)benzaldehyde
SMILESCCC(O)(CC)COc1c(Br)cc(C=O)cc1Br
InChIInChI=1S/C13H16Br2O3/c1-3-13(17,4-2)8-18-12-10(14)5-9(7-16)6-11(12)15/h5-7,17H,3-4,8H2,1-2H3
InChIKeyZKYFEXIKUSCDDI-UHFFFAOYSA-N
MW380.08 g/mol
LogP3.95
Rot. Bonds6

About 3,5-dibromo-4-(2-ethyl-2-hydroxybutoxy)benzaldehyde

3,5-dibromo-4-(2-ethyl-2-hydroxybutoxy)benzaldehyde (PubChem CID 107738233) has the molecular formula C13H16Br2O3 and a molecular weight of 380.08 g/mol. Its IUPAC name is 3,5-dibromo-4-(2-ethyl-2-hydroxybutoxy)benzaldehyde.

Molecular Properties

Compound Name3,5-dibromo-4-(2-ethyl-2-hydroxybutoxy)benzaldehyde
PubChem CID107738233
Molecular FormulaC13H16Br2O3
Molecular Weight380.08 g/mol
Exact Mass377.95
IUPAC Name3,5-dibromo-4-(2-ethyl-2-hydroxybutoxy)benzaldehyde
SMILESCCC(O)(CC)COc1c(Br)cc(C=O)cc1Br
InChIInChI=1S/C13H16Br2O3/c1-3-13(17,4-2)8-18-12-10(14)5-9(7-16)6-11(12)15/h5-7,17H,3-4,8H2,1-2H3
InChIKeyZKYFEXIKUSCDDI-UHFFFAOYSA-N
XLogP3.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.08
LogP ≤ 53.95
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-butoxybenzaldehyde
CID 103601560
3,5-dibromo-4-(3,3-dimethylbutoxy)benzaldehyde
CID 107738096
3,5-dibromo-4-(2-hydroxy-3,3-dimethylbutoxy)benzaldehyde
CID 114265273
3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43627010
3,5-dibromo-4-(3-chloro-2-methylprop-2-enoxy)benzaldehyde
CID 106438593
3,5-dibromo-4-(2,2-difluoro-2-phenylethoxy)benzaldehyde
CID 107738275
3,5-dibromo-4-(3-bromopropoxy)benzaldehyde
CID 86075409
4-(2-hydroxy-2-methylpropoxy)-3,5-dimethylbenzaldehyde
CID 60884438
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-bromo-5-ethoxy-4-(6-hydroxyhexoxy)benzaldehyde
CID 107703888

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-(2-ethyl-2-hydroxybutoxy)benzaldehyde?
The IUPAC name of 3,5-dibromo-4-(2-ethyl-2-hydroxybutoxy)benzaldehyde (CID 107738233) is 3,5-dibromo-4-(2-ethyl-2-hydroxybutoxy)benzaldehyde.
What is the SMILES notation for 3,5-dibromo-4-(2-ethyl-2-hydroxybutoxy)benzaldehyde?
The canonical SMILES for 3,5-dibromo-4-(2-ethyl-2-hydroxybutoxy)benzaldehyde is CCC(O)(CC)COc1c(Br)cc(C=O)cc1Br.
What is the InChIKey of 3,5-dibromo-4-(2-ethyl-2-hydroxybutoxy)benzaldehyde?
The InChIKey is ZKYFEXIKUSCDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2O3/c1-3-13(17,4-2)8-18-12-10(14)5-9(7-16)6-11(12)15/h5-7,17H,3-4,8H2,1-2H3.
What are the key properties of 3,5-dibromo-4-(2-ethyl-2-hydroxybutoxy)benzaldehyde?
3,5-dibromo-4-(2-ethyl-2-hydroxybutoxy)benzaldehyde has a molecular weight of 380.08 g/mol, XLogP of 3.95, 6 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-ethyl-2-hydroxybutoxy)benzaldehyde is sourced from PubChem (CID 107738233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).