[(E)-8-bromooct-5-enyl] acetate

C10H17BrO2 — CID 23434881

IUPAC[(E)-8-bromooct-5-enyl] acetate
SMILESCC(=O)OCCCC/C=C/CCBr
InChIInChI=1S/C10H17BrO2/c1-10(12)13-9-7-5-3-2-4-6-8-11/h2,4H,3,5-9H2,1H3/b4-2+
InChIKeyPAECTIGSZTXKNP-DUXPYHPUSA-N
MW249.15 g/mol
LogP3.06
Rot. Bonds7

About [(E)-8-bromooct-5-enyl] acetate

[(E)-8-bromooct-5-enyl] acetate (PubChem CID 23434881) has the molecular formula C10H17BrO2 and a molecular weight of 249.15 g/mol. Its IUPAC name is [(E)-8-bromooct-5-enyl] acetate.

Molecular Properties

Compound Name[(E)-8-bromooct-5-enyl] acetate
PubChem CID23434881
Molecular FormulaC10H17BrO2
Molecular Weight249.15 g/mol
Exact Mass248.04
IUPAC Name[(E)-8-bromooct-5-enyl] acetate
SMILESCC(=O)OCCCC/C=C/CCBr
InChIInChI=1S/C10H17BrO2/c1-10(12)13-9-7-5-3-2-4-6-8-11/h2,4H,3,5-9H2,1H3/b4-2+
InChIKeyPAECTIGSZTXKNP-DUXPYHPUSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(E)-8-bromooct-5-enyl] acetate?
The IUPAC name of [(E)-8-bromooct-5-enyl] acetate (CID 23434881) is [(E)-8-bromooct-5-enyl] acetate.
What is the SMILES notation for [(E)-8-bromooct-5-enyl] acetate?
The canonical SMILES for [(E)-8-bromooct-5-enyl] acetate is CC(=O)OCCCC/C=C/CCBr.
What is the InChIKey of [(E)-8-bromooct-5-enyl] acetate?
The InChIKey is PAECTIGSZTXKNP-DUXPYHPUSA-N. The full InChI is InChI=1S/C10H17BrO2/c1-10(12)13-9-7-5-3-2-4-6-8-11/h2,4H,3,5-9H2,1H3/b4-2+.
What are the key properties of [(E)-8-bromooct-5-enyl] acetate?
[(E)-8-bromooct-5-enyl] acetate has a molecular weight of 249.15 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-8-bromooct-5-enyl] acetate is sourced from PubChem (CID 23434881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).