[(3E)-hexa-1,3,5-trien-3-yl] 2-bromoacetate

C8H9BrO2 — CID 171508339

IUPAC[(3E)-hexa-1,3,5-trien-3-yl] 2-bromoacetate
SMILESC=C/C=C(\C=C)OC(=O)CBr
InChIInChI=1S/C8H9BrO2/c1-3-5-7(4-2)11-8(10)6-9/h3-5H,1-2,6H2/b7-5+
InChIKeyQUQGUZHMTZOJRZ-FNORWQNLSA-N
MW217.06 g/mol
LogP2.18
Rot. Bonds4

About [(3E)-hexa-1,3,5-trien-3-yl] 2-bromoacetate

[(3E)-hexa-1,3,5-trien-3-yl] 2-bromoacetate (PubChem CID 171508339) has the molecular formula C8H9BrO2 and a molecular weight of 217.06 g/mol. Its IUPAC name is [(3E)-hexa-1,3,5-trien-3-yl] 2-bromoacetate.

Molecular Properties

Compound Name[(3E)-hexa-1,3,5-trien-3-yl] 2-bromoacetate
PubChem CID171508339
Molecular FormulaC8H9BrO2
Molecular Weight217.06 g/mol
Exact Mass215.98
IUPAC Name[(3E)-hexa-1,3,5-trien-3-yl] 2-bromoacetate
SMILESC=C/C=C(\C=C)OC(=O)CBr
InChIInChI=1S/C8H9BrO2/c1-3-5-7(4-2)11-8(10)6-9/h3-5H,1-2,6H2/b7-5+
InChIKeyQUQGUZHMTZOJRZ-FNORWQNLSA-N
XLogP2.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.06
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl prop-2-enoate
CID 154687080
[(3E)-hexa-1,3,5-trien-3-yl] benzoate
CID 144601152
2-[(3E)-hexa-1,3,5-trien-3-yl]oxypropyl propanoate
CID 145115556
[(3E,5E)-6-acetyloxyocta-1,3,5,7-tetraen-3-yl] acetate
CID 145204463
[(3E)-hexa-1,3,5-trien-3-yl] N-cyclohexylcarbamate
CID 154687231
[(3E,5Z)-hepta-1,3,5-trien-4-yl] prop-2-enoate
CID 118422055
chloromethyl 2-[[(3E)-hexa-1,3,5-trien-3-yl]oxycarbonylamino]-3-methylbutanoate
CID 142392375
(1Z,3Z)-1-[(3E)-hexa-1,3,5-trien-3-yl]oxyhexa-1,3,5-triene
CID 145478435
ethane;(3E)-3-(trifluoromethoxy)hexa-1,3,5-triene
CID 157037906
3-methylbut-2-en-2-yl 2-bromoacetate
CID 87891994
methyl (3E,5E)-5-methoxy-3-methylocta-3,5,7-trienoate
CID 143061630
2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl-trimethylazanium
CID 171492309

Frequently Asked Questions

What is the IUPAC name of [(3E)-hexa-1,3,5-trien-3-yl] 2-bromoacetate?
The IUPAC name of [(3E)-hexa-1,3,5-trien-3-yl] 2-bromoacetate (CID 171508339) is [(3E)-hexa-1,3,5-trien-3-yl] 2-bromoacetate.
What is the SMILES notation for [(3E)-hexa-1,3,5-trien-3-yl] 2-bromoacetate?
The canonical SMILES for [(3E)-hexa-1,3,5-trien-3-yl] 2-bromoacetate is C=C/C=C(\C=C)OC(=O)CBr.
What is the InChIKey of [(3E)-hexa-1,3,5-trien-3-yl] 2-bromoacetate?
The InChIKey is QUQGUZHMTZOJRZ-FNORWQNLSA-N. The full InChI is InChI=1S/C8H9BrO2/c1-3-5-7(4-2)11-8(10)6-9/h3-5H,1-2,6H2/b7-5+.
What are the key properties of [(3E)-hexa-1,3,5-trien-3-yl] 2-bromoacetate?
[(3E)-hexa-1,3,5-trien-3-yl] 2-bromoacetate has a molecular weight of 217.06 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-hexa-1,3,5-trien-3-yl] 2-bromoacetate is sourced from PubChem (CID 171508339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).