3-(2,6-dibromo-4-methylphenyl)propanal;2-methoxy-2-methylpropane

C15H22Br2O2 — CID 143664284

IUPAC3-(2,6-dibromo-4-methylphenyl)propanal;2-methoxy-2-methylpropane
SMILESCOC(C)(C)C.Cc1cc(Br)c(CCC=O)c(Br)c1
InChIInChI=1S/C10H10Br2O.C5H12O/c1-7-5-9(11)8(3-2-4-13)10(12)6-7;1-5(2,3)6-4/h4-6H,2-3H2,1H3;1-4H3
InChIKeyRYPJRIIQWIPNIS-UHFFFAOYSA-N
MW394.15 g/mol
LogP5.08
Rot. Bonds3

About 3-(2,6-dibromo-4-methylphenyl)propanal;2-methoxy-2-methylpropane

3-(2,6-dibromo-4-methylphenyl)propanal;2-methoxy-2-methylpropane (PubChem CID 143664284) has the molecular formula C15H22Br2O2 and a molecular weight of 394.15 g/mol. Its IUPAC name is 3-(2,6-dibromo-4-methylphenyl)propanal;2-methoxy-2-methylpropane.

Molecular Properties

Compound Name3-(2,6-dibromo-4-methylphenyl)propanal;2-methoxy-2-methylpropane
PubChem CID143664284
Molecular FormulaC15H22Br2O2
Molecular Weight394.15 g/mol
Exact Mass392.00
IUPAC Name3-(2,6-dibromo-4-methylphenyl)propanal;2-methoxy-2-methylpropane
SMILESCOC(C)(C)C.Cc1cc(Br)c(CCC=O)c(Br)c1
InChIInChI=1S/C10H10Br2O.C5H12O/c1-7-5-9(11)8(3-2-4-13)10(12)6-7;1-5(2,3)6-4/h4-6H,2-3H2,1H3;1-4H3
InChIKeyRYPJRIIQWIPNIS-UHFFFAOYSA-N
XLogP5.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.15
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dibromo-4-methylphenyl)propanal;2-methoxy-2-methylpropane?
The IUPAC name of 3-(2,6-dibromo-4-methylphenyl)propanal;2-methoxy-2-methylpropane (CID 143664284) is 3-(2,6-dibromo-4-methylphenyl)propanal;2-methoxy-2-methylpropane.
What is the SMILES notation for 3-(2,6-dibromo-4-methylphenyl)propanal;2-methoxy-2-methylpropane?
The canonical SMILES for 3-(2,6-dibromo-4-methylphenyl)propanal;2-methoxy-2-methylpropane is COC(C)(C)C.Cc1cc(Br)c(CCC=O)c(Br)c1.
What is the InChIKey of 3-(2,6-dibromo-4-methylphenyl)propanal;2-methoxy-2-methylpropane?
The InChIKey is RYPJRIIQWIPNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2O.C5H12O/c1-7-5-9(11)8(3-2-4-13)10(12)6-7;1-5(2,3)6-4/h4-6H,2-3H2,1H3;1-4H3.
What are the key properties of 3-(2,6-dibromo-4-methylphenyl)propanal;2-methoxy-2-methylpropane?
3-(2,6-dibromo-4-methylphenyl)propanal;2-methoxy-2-methylpropane has a molecular weight of 394.15 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dibromo-4-methylphenyl)propanal;2-methoxy-2-methylpropane is sourced from PubChem (CID 143664284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).