(E)-6-bromohex-3-enal

C6H9BrO — CID 131237482

IUPAC(E)-6-bromohex-3-enal
SMILESO=CC/C=C/CCBr
InChIInChI=1S/C6H9BrO/c7-5-3-1-2-4-6-8/h1-2,6H,3-5H2/b2-1+
InChIKeyZUNWUVXYMLOUSK-OWOJBTEDSA-N
MW177.04 g/mol
LogP1.92
Rot. Bonds4

About (E)-6-bromohex-3-enal

(E)-6-bromohex-3-enal (PubChem CID 131237482) has the molecular formula C6H9BrO and a molecular weight of 177.04 g/mol. Its IUPAC name is (E)-6-bromohex-3-enal.

Molecular Properties

Compound Name(E)-6-bromohex-3-enal
PubChem CID131237482
Molecular FormulaC6H9BrO
Molecular Weight177.04 g/mol
Exact Mass175.98
IUPAC Name(E)-6-bromohex-3-enal
SMILESO=CC/C=C/CCBr
InChIInChI=1S/C6H9BrO/c7-5-3-1-2-4-6-8/h1-2,6H,3-5H2/b2-1+
InChIKeyZUNWUVXYMLOUSK-OWOJBTEDSA-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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3Z,6Z)-1-bromonona-3,6-diene
CID 14077874
tetradec-3-enal
CID 57184659
(Z)-hex-3-enal
CID 162039404
30-hydroxytriaconta-3,13,18,21-tetraenal
CID 54434513
henicosa-3,6,9,12,15,18-hexaenal
CID 123986237
(3Z,6Z)-nona-3,6-dienal
CID 5352808
(E)-1,4-dibromobut-1-ene
CID 14316427
(3E)-7-oxohepta-3,6-dienal
CID 123247674
(3E,5E)-6-bromohexa-3,5-dienal
CID 19781138
(E)-oct-4-enedial
CID 5283333
4-bromobutanal
CID 3016005
15-oxopentadeca-9,12-dienoic acid
CID 86257991

Frequently Asked Questions

What is the IUPAC name of (E)-6-bromohex-3-enal?
The IUPAC name of (E)-6-bromohex-3-enal (CID 131237482) is (E)-6-bromohex-3-enal.
What is the SMILES notation for (E)-6-bromohex-3-enal?
The canonical SMILES for (E)-6-bromohex-3-enal is O=CC/C=C/CCBr.
What is the InChIKey of (E)-6-bromohex-3-enal?
The InChIKey is ZUNWUVXYMLOUSK-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H9BrO/c7-5-3-1-2-4-6-8/h1-2,6H,3-5H2/b2-1+.
What are the key properties of (E)-6-bromohex-3-enal?
(E)-6-bromohex-3-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-3-enal is sourced from PubChem (CID 131237482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).