[(2E)-3,7-dimethylocta-2,6-dienyl] 2-bromoacetate

C12H19BrO2 — CID 11054909

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] 2-bromoacetate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CBr
InChIInChI=1S/C12H19BrO2/c1-10(2)5-4-6-11(3)7-8-15-12(14)9-13/h5,7H,4,6,8-9H2,1-3H3/b11-7+
InChIKeyBZYVBLJKIRFAJO-YRNVUSSQSA-N
MW275.19 g/mol
LogP3.62
Rot. Bonds6

About [(2E)-3,7-dimethylocta-2,6-dienyl] 2-bromoacetate

[(2E)-3,7-dimethylocta-2,6-dienyl] 2-bromoacetate (PubChem CID 11054909) has the molecular formula C12H19BrO2 and a molecular weight of 275.19 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] 2-bromoacetate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] 2-bromoacetate
PubChem CID11054909
Molecular FormulaC12H19BrO2
Molecular Weight275.19 g/mol
Exact Mass274.06
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] 2-bromoacetate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CBr
InChIInChI=1S/C12H19BrO2/c1-10(2)5-4-6-11(3)7-8-15-12(14)9-13/h5,7H,4,6,8-9H2,1-3H3/b11-7+
InChIKeyBZYVBLJKIRFAJO-YRNVUSSQSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 [(2E)-3,7-dimethylocta-2,6-dienyl] 2-bromoacetate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-bromoacetate (CID 11054909) is [(2E)-3,7-dimethylocta-2,6-dienyl] 2-bromoacetate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-bromoacetate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-bromoacetate is CC(C)=CCC/C(C)=C/COC(=O)CBr.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-bromoacetate?
The InChIKey is BZYVBLJKIRFAJO-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H19BrO2/c1-10(2)5-4-6-11(3)7-8-15-12(14)9-13/h5,7H,4,6,8-9H2,1-3H3/b11-7+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-bromoacetate?
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-bromoacetate has a molecular weight of 275.19 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-bromoacetate is sourced from PubChem (CID 11054909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).