(E)-6-bromohex-4-enal

C6H9BrO — CID 15352213

IUPAC(E)-6-bromohex-4-enal
SMILESO=CCC/C=C/CBr
InChIInChI=1S/C6H9BrO/c7-5-3-1-2-4-6-8/h1,3,6H,2,4-5H2/b3-1+
InChIKeyQGMLDPSXZSVEJJ-HNQUOIGGSA-N
MW177.04 g/mol
LogP1.92
Rot. Bonds4

About (E)-6-bromohex-4-enal

(E)-6-bromohex-4-enal (PubChem CID 15352213) has the molecular formula C6H9BrO and a molecular weight of 177.04 g/mol. Its IUPAC name is (E)-6-bromohex-4-enal.

Molecular Properties

Compound Name(E)-6-bromohex-4-enal
PubChem CID15352213
Molecular FormulaC6H9BrO
Molecular Weight177.04 g/mol
Exact Mass175.98
IUPAC Name(E)-6-bromohex-4-enal
SMILESO=CCC/C=C/CBr
InChIInChI=1S/C6H9BrO/c7-5-3-1-2-4-6-8/h1,3,6H,2,4-5H2/b3-1+
InChIKeyQGMLDPSXZSVEJJ-HNQUOIGGSA-N
XLogP1.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.04
LogP ≤ 51.92
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-bromohex-4-enal?
The IUPAC name of (E)-6-bromohex-4-enal (CID 15352213) is (E)-6-bromohex-4-enal.
What is the SMILES notation for (E)-6-bromohex-4-enal?
The canonical SMILES for (E)-6-bromohex-4-enal is O=CCC/C=C/CBr.
What is the InChIKey of (E)-6-bromohex-4-enal?
The InChIKey is QGMLDPSXZSVEJJ-HNQUOIGGSA-N. The full InChI is InChI=1S/C6H9BrO/c7-5-3-1-2-4-6-8/h1,3,6H,2,4-5H2/b3-1+.
What are the key properties of (E)-6-bromohex-4-enal?
(E)-6-bromohex-4-enal has a molecular weight of 177.04 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-bromohex-4-enal is sourced from PubChem (CID 15352213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).