6-bromo-3-methylhexa-2,4-dienal

C7H9BrO — CID 54201187

IUPAC6-bromo-3-methylhexa-2,4-dienal
SMILESCC(C=CCBr)=CC=O
InChIInChI=1S/C7H9BrO/c1-7(4-6-9)3-2-5-8/h2-4,6H,5H2,1H3
InChIKeyPPJBLVDOANKGLM-UHFFFAOYSA-N
MW189.05 g/mol
LogP2.08
Rot. Bonds3

About 6-bromo-3-methylhexa-2,4-dienal

6-bromo-3-methylhexa-2,4-dienal (PubChem CID 54201187) has the molecular formula C7H9BrO and a molecular weight of 189.05 g/mol. Its IUPAC name is 6-bromo-3-methylhexa-2,4-dienal.

Molecular Properties

Compound Name6-bromo-3-methylhexa-2,4-dienal
PubChem CID54201187
Molecular FormulaC7H9BrO
Molecular Weight189.05 g/mol
Exact Mass187.98
IUPAC Name6-bromo-3-methylhexa-2,4-dienal
SMILESCC(C=CCBr)=CC=O
InChIInChI=1S/C7H9BrO/c1-7(4-6-9)3-2-5-8/h2-4,6H,5H2,1H3
InChIKeyPPJBLVDOANKGLM-UHFFFAOYSA-N
XLogP2.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.05
LogP ≤ 52.08
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-3,7-dimethyl-2,4,6-octatrienal
CID 11126441
3,7-Di-methylocta-2,4,6-trienal
CID 54348427
(2E,4E,6E,8E)-3,7,11-trimethyldodeca-2,4,6,8,10-pentaenal
CID 6481133
(2E,4E)-3-methylhexa-2,4-dienal
CID 12240297
(2E,4E)-4-methylhexa-2,4-dienal
CID 11791592
(2Z,4E)-3,7-dimethyl-2,4,6-octatrienal
CID 23252931
Dimethyloctatrienal
CID 54104985
4-Methylhexa-2,4-dienal
CID 71403590
(2E,4E)-4-methylhepta-2,4-dienal
CID 89180194
(2E)-4,5-dimethylhexa-2,4-dienal
CID 101904035
8-Bromo-2,6-dimethylocta-2,4,6-trienal
CID 129711500
(2E,4E,6Z)-4-ethenylocta-2,4,6-trienal
CID 134857997

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methylhexa-2,4-dienal?
The IUPAC name of 6-bromo-3-methylhexa-2,4-dienal (CID 54201187) is 6-bromo-3-methylhexa-2,4-dienal.
What is the SMILES notation for 6-bromo-3-methylhexa-2,4-dienal?
The canonical SMILES for 6-bromo-3-methylhexa-2,4-dienal is CC(C=CCBr)=CC=O.
What is the InChIKey of 6-bromo-3-methylhexa-2,4-dienal?
The InChIKey is PPJBLVDOANKGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO/c1-7(4-6-9)3-2-5-8/h2-4,6H,5H2,1H3.
What are the key properties of 6-bromo-3-methylhexa-2,4-dienal?
6-bromo-3-methylhexa-2,4-dienal has a molecular weight of 189.05 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methylhexa-2,4-dienal is sourced from PubChem (CID 54201187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).