6-bromo-3-methylhexa-3,5-dienal

C7H9BrO — CID 54416500

IUPAC6-bromo-3-methylhexa-3,5-dienal
SMILESCC(=CC=CBr)CC=O
InChIInChI=1S/C7H9BrO/c1-7(4-6-9)3-2-5-8/h2-3,5-6H,4H2,1H3
InChIKeyVXUYJCMQZUURHA-UHFFFAOYSA-N
MW189.05 g/mol
LogP2.43
Rot. Bonds3

About 6-bromo-3-methylhexa-3,5-dienal

6-bromo-3-methylhexa-3,5-dienal (PubChem CID 54416500) has the molecular formula C7H9BrO and a molecular weight of 189.05 g/mol. Its IUPAC name is 6-bromo-3-methylhexa-3,5-dienal.

Molecular Properties

Compound Name6-bromo-3-methylhexa-3,5-dienal
PubChem CID54416500
Molecular FormulaC7H9BrO
Molecular Weight189.05 g/mol
Exact Mass187.98
IUPAC Name6-bromo-3-methylhexa-3,5-dienal
SMILESCC(=CC=CBr)CC=O
InChIInChI=1S/C7H9BrO/c1-7(4-6-9)3-2-5-8/h2-3,5-6H,4H2,1H3
InChIKeyVXUYJCMQZUURHA-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methylhexa-3,5-dienal?
The IUPAC name of 6-bromo-3-methylhexa-3,5-dienal (CID 54416500) is 6-bromo-3-methylhexa-3,5-dienal.
What is the SMILES notation for 6-bromo-3-methylhexa-3,5-dienal?
The canonical SMILES for 6-bromo-3-methylhexa-3,5-dienal is CC(=CC=CBr)CC=O.
What is the InChIKey of 6-bromo-3-methylhexa-3,5-dienal?
The InChIKey is VXUYJCMQZUURHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO/c1-7(4-6-9)3-2-5-8/h2-3,5-6H,4H2,1H3.
What are the key properties of 6-bromo-3-methylhexa-3,5-dienal?
6-bromo-3-methylhexa-3,5-dienal has a molecular weight of 189.05 g/mol, XLogP of 2.43, 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-3,5-dienal is sourced from PubChem (CID 54416500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).