(3E)-6-bromo-3-ethylidenehex-1-en-4-yne

C8H9Br — CID 164549596

IUPAC(3E)-6-bromo-3-ethylidenehex-1-en-4-yne
SMILESC=C/C(C#CCBr)=C\C
InChIInChI=1S/C8H9Br/c1-3-8(4-2)6-5-7-9/h3-4H,1,7H2,2H3/b8-4+
InChIKeyMZAKFGJGCPMISG-XBXARRHUSA-N
MW185.06 g/mol
LogP2.52
Rot. Bonds1

About (3E)-6-bromo-3-ethylidenehex-1-en-4-yne

(3E)-6-bromo-3-ethylidenehex-1-en-4-yne (PubChem CID 164549596) has the molecular formula C8H9Br and a molecular weight of 185.06 g/mol. Its IUPAC name is (3E)-6-bromo-3-ethylidenehex-1-en-4-yne.

Molecular Properties

Compound Name(3E)-6-bromo-3-ethylidenehex-1-en-4-yne
PubChem CID164549596
Molecular FormulaC8H9Br
Molecular Weight185.06 g/mol
Exact Mass183.99
IUPAC Name(3E)-6-bromo-3-ethylidenehex-1-en-4-yne
SMILESC=C/C(C#CCBr)=C\C
InChIInChI=1S/C8H9Br/c1-3-8(4-2)6-5-7-9/h3-4H,1,7H2,2H3/b8-4+
InChIKeyMZAKFGJGCPMISG-XBXARRHUSA-N
XLogP2.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.06
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 174834999
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(2E)-2-ethylidenehex-3-ynal
CID 57417965
(3E)-3-(bromomethyl)penta-1,3-diene;ethene
CID 145426536
ethane;(3Z,4Z)-4-ethenyl-3-ethylidenehexa-1,4-diene
CID 143132046
1-bromobut-2-yne
CID 2756862
ethane;(3Z,4Z)-4-ethenyl-3-ethylidenehexa-1,4-diene
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4-ethenyl-5-methylhepta-2,3,5-triene
CID 123352008

Frequently Asked Questions

What is the IUPAC name of (3E)-6-bromo-3-ethylidenehex-1-en-4-yne?
The IUPAC name of (3E)-6-bromo-3-ethylidenehex-1-en-4-yne (CID 164549596) is (3E)-6-bromo-3-ethylidenehex-1-en-4-yne.
What is the SMILES notation for (3E)-6-bromo-3-ethylidenehex-1-en-4-yne?
The canonical SMILES for (3E)-6-bromo-3-ethylidenehex-1-en-4-yne is C=C/C(C#CCBr)=C\C.
What is the InChIKey of (3E)-6-bromo-3-ethylidenehex-1-en-4-yne?
The InChIKey is MZAKFGJGCPMISG-XBXARRHUSA-N. The full InChI is InChI=1S/C8H9Br/c1-3-8(4-2)6-5-7-9/h3-4H,1,7H2,2H3/b8-4+.
What are the key properties of (3E)-6-bromo-3-ethylidenehex-1-en-4-yne?
(3E)-6-bromo-3-ethylidenehex-1-en-4-yne has a molecular weight of 185.06 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-bromo-3-ethylidenehex-1-en-4-yne is sourced from PubChem (CID 164549596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).