1-bromo-2-[(3E)-hexa-1,3,5-trien-3-yl]benzene;ethane

C16H23Br — CID 145141149

IUPAC1-bromo-2-[(3E)-hexa-1,3,5-trien-3-yl]benzene;ethane
SMILESC=C/C=C(\C=C)c1ccccc1Br.CC.CC
InChIInChI=1S/C12H11Br.2C2H6/c1-3-7-10(4-2)11-8-5-6-9-12(11)13;2*1-2/h3-9H,1-2H2;2*1-2H3/b10-7+;;
InChIKeyVLSMIWIXHUMYPA-WRQJSNHTSA-N
MW295.26 g/mol
LogP6.26
Rot. Bonds3

About 1-bromo-2-[(3E)-hexa-1,3,5-trien-3-yl]benzene;ethane

1-bromo-2-[(3E)-hexa-1,3,5-trien-3-yl]benzene;ethane (PubChem CID 145141149) has the molecular formula C16H23Br and a molecular weight of 295.26 g/mol. Its IUPAC name is 1-bromo-2-[(3E)-hexa-1,3,5-trien-3-yl]benzene;ethane.

Molecular Properties

Compound Name1-bromo-2-[(3E)-hexa-1,3,5-trien-3-yl]benzene;ethane
PubChem CID145141149
Molecular FormulaC16H23Br
Molecular Weight295.26 g/mol
Exact Mass294.10
IUPAC Name1-bromo-2-[(3E)-hexa-1,3,5-trien-3-yl]benzene;ethane
SMILESC=C/C=C(\C=C)c1ccccc1Br.CC.CC
InChIInChI=1S/C12H11Br.2C2H6/c1-3-7-10(4-2)11-8-5-6-9-12(11)13;2*1-2/h3-9H,1-2H2;2*1-2H3/b10-7+;;
InChIKeyVLSMIWIXHUMYPA-WRQJSNHTSA-N
XLogP6.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.26
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen
CID 142347036
1-bromo-2-[(2Z,4Z)-2-bromohepta-2,4,6-trien-3-yl]benzene
CID 177036030
ethane;2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylbenzamide
CID 143768663
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]aniline
CID 144768170
2-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-4-phenylphenol
CID 142206272
2-fluoro-3-[(3E)-hexa-1,3,5-trien-3-yl]benzamide
CID 143768621
1-hepta-1,3,5-trien-3-yl-2-methylbenzene
CID 123500463
1-bromo-2-(1-bromoethenyl)benzene
CID 87294952
2,4-bis[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylaniline
CID 170567881
ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-diphenylpyrene
CID 143388632
[(3E,5E,7E)-7-ethenyl-6-methyldeca-1,3,5,7,9-pentaen-4-yl]benzene
CID 145134846
ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]benzaldehyde
CID 142005838

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(3E)-hexa-1,3,5-trien-3-yl]benzene;ethane?
The IUPAC name of 1-bromo-2-[(3E)-hexa-1,3,5-trien-3-yl]benzene;ethane (CID 145141149) is 1-bromo-2-[(3E)-hexa-1,3,5-trien-3-yl]benzene;ethane.
What is the SMILES notation for 1-bromo-2-[(3E)-hexa-1,3,5-trien-3-yl]benzene;ethane?
The canonical SMILES for 1-bromo-2-[(3E)-hexa-1,3,5-trien-3-yl]benzene;ethane is C=C/C=C(\C=C)c1ccccc1Br.CC.CC.
What is the InChIKey of 1-bromo-2-[(3E)-hexa-1,3,5-trien-3-yl]benzene;ethane?
The InChIKey is VLSMIWIXHUMYPA-WRQJSNHTSA-N. The full InChI is InChI=1S/C12H11Br.2C2H6/c1-3-7-10(4-2)11-8-5-6-9-12(11)13;2*1-2/h3-9H,1-2H2;2*1-2H3/b10-7+;;.
What are the key properties of 1-bromo-2-[(3E)-hexa-1,3,5-trien-3-yl]benzene;ethane?
1-bromo-2-[(3E)-hexa-1,3,5-trien-3-yl]benzene;ethane has a molecular weight of 295.26 g/mol, XLogP of 6.26, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(3E)-hexa-1,3,5-trien-3-yl]benzene;ethane is sourced from PubChem (CID 145141149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).