4-bromo-2,2,4-trimethylpentanal

C8H15BrO — CID 88947629

IUPAC4-bromo-2,2,4-trimethylpentanal
SMILESCC(C)(Br)CC(C)(C)C=O
InChIInChI=1S/C8H15BrO/c1-7(2,6-10)5-8(3,4)9/h6H,5H2,1-4H3
InChIKeyWGNSPXUCDSXTTM-UHFFFAOYSA-N
MW207.11 g/mol
LogP2.78
Rot. Bonds3

About 4-bromo-2,2,4-trimethylpentanal

4-bromo-2,2,4-trimethylpentanal (PubChem CID 88947629) has the molecular formula C8H15BrO and a molecular weight of 207.11 g/mol. Its IUPAC name is 4-bromo-2,2,4-trimethylpentanal.

Molecular Properties

Compound Name4-bromo-2,2,4-trimethylpentanal
PubChem CID88947629
Molecular FormulaC8H15BrO
Molecular Weight207.11 g/mol
Exact Mass206.03
IUPAC Name4-bromo-2,2,4-trimethylpentanal
SMILESCC(C)(Br)CC(C)(C)C=O
InChIInChI=1S/C8H15BrO/c1-7(2,6-10)5-8(3,4)9/h6H,5H2,1-4H3
InChIKeyWGNSPXUCDSXTTM-UHFFFAOYSA-N
XLogP2.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.11
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,2,4-trimethylpentanal?
The IUPAC name of 4-bromo-2,2,4-trimethylpentanal (CID 88947629) is 4-bromo-2,2,4-trimethylpentanal.
What is the SMILES notation for 4-bromo-2,2,4-trimethylpentanal?
The canonical SMILES for 4-bromo-2,2,4-trimethylpentanal is CC(C)(Br)CC(C)(C)C=O.
What is the InChIKey of 4-bromo-2,2,4-trimethylpentanal?
The InChIKey is WGNSPXUCDSXTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO/c1-7(2,6-10)5-8(3,4)9/h6H,5H2,1-4H3.
What are the key properties of 4-bromo-2,2,4-trimethylpentanal?
4-bromo-2,2,4-trimethylpentanal has a molecular weight of 207.11 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,2,4-trimethylpentanal is sourced from PubChem (CID 88947629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).