[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobenzoate

C17H21BrO2 — CID 52920580

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobenzoate
SMILESCC(C)=CCC/C(C)=C/COC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H21BrO2/c1-13(2)5-4-6-14(3)11-12-20-17(19)15-7-9-16(18)10-8-15/h5,7-11H,4,6,12H2,1-3H3/b14-11+
InChIKeyDZZYLTXXLXPPPS-SDNWHVSQSA-N
MW337.26 g/mol
LogP5.30
Rot. Bonds6

About [(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobenzoate

[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobenzoate (PubChem CID 52920580) has the molecular formula C17H21BrO2 and a molecular weight of 337.26 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobenzoate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobenzoate
PubChem CID52920580
Molecular FormulaC17H21BrO2
Molecular Weight337.26 g/mol
Exact Mass336.07
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobenzoate
SMILESCC(C)=CCC/C(C)=C/COC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H21BrO2/c1-13(2)5-4-6-14(3)11-12-20-17(19)15-7-9-16(18)10-8-15/h5,7-11H,4,6,12H2,1-3H3/b14-11+
InChIKeyDZZYLTXXLXPPPS-SDNWHVSQSA-N
XLogP5.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.26
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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] 4-bromobenzoate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobenzoate (CID 52920580) is [(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobenzoate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobenzoate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobenzoate is CC(C)=CCC/C(C)=C/COC(=O)c1ccc(Br)cc1.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobenzoate?
The InChIKey is DZZYLTXXLXPPPS-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H21BrO2/c1-13(2)5-4-6-14(3)11-12-20-17(19)15-7-9-16(18)10-8-15/h5,7-11H,4,6,12H2,1-3H3/b14-11+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobenzoate?
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobenzoate has a molecular weight of 337.26 g/mol, XLogP of 5.30, 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] 4-bromobenzoate is sourced from PubChem (CID 52920580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).