7-bromohepta-4,6-dienal

C7H9BrO — CID 85263838

IUPAC7-bromohepta-4,6-dienal
SMILESO=CCCC=CC=CBr
InChIInChI=1S/C7H9BrO/c8-6-4-2-1-3-5-7-9/h1-2,4,6-7H,3,5H2
InChIKeyDWDCGCDVZXVWDW-UHFFFAOYSA-N
MW189.05 g/mol
LogP2.43
Rot. Bonds4

About 7-bromohepta-4,6-dienal

7-bromohepta-4,6-dienal (PubChem CID 85263838) has the molecular formula C7H9BrO and a molecular weight of 189.05 g/mol. Its IUPAC name is 7-bromohepta-4,6-dienal.

Molecular Properties

Compound Name7-bromohepta-4,6-dienal
PubChem CID85263838
Molecular FormulaC7H9BrO
Molecular Weight189.05 g/mol
Exact Mass187.98
IUPAC Name7-bromohepta-4,6-dienal
SMILESO=CCCC=CC=CBr
InChIInChI=1S/C7H9BrO/c8-6-4-2-1-3-5-7-9/h1-2,4,6-7H,3,5H2
InChIKeyDWDCGCDVZXVWDW-UHFFFAOYSA-N
XLogP2.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromohepta-4,6-dienal?
The IUPAC name of 7-bromohepta-4,6-dienal (CID 85263838) is 7-bromohepta-4,6-dienal.
What is the SMILES notation for 7-bromohepta-4,6-dienal?
The canonical SMILES for 7-bromohepta-4,6-dienal is O=CCCC=CC=CBr.
What is the InChIKey of 7-bromohepta-4,6-dienal?
The InChIKey is DWDCGCDVZXVWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO/c8-6-4-2-1-3-5-7-9/h1-2,4,6-7H,3,5H2.
What are the key properties of 7-bromohepta-4,6-dienal?
7-bromohepta-4,6-dienal has a molecular weight of 189.05 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromohepta-4,6-dienal is sourced from PubChem (CID 85263838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).