[(E)-oct-3-en-2-yl] 4-bromobutanoate

C12H21BrO2 — CID 5353128

IUPAC[(E)-oct-3-en-2-yl] 4-bromobutanoate
SMILESCCCC/C=C/C(C)OC(=O)CCCBr
InChIInChI=1S/C12H21BrO2/c1-3-4-5-6-8-11(2)15-12(14)9-7-10-13/h6,8,11H,3-5,7,9-10H2,1-2H3/b8-6+
InChIKeyYGSZKEKARQJBAA-SOFGYWHQSA-N
MW277.20 g/mol
LogP3.84
Rot. Bonds8

About [(E)-oct-3-en-2-yl] 4-bromobutanoate

[(E)-oct-3-en-2-yl] 4-bromobutanoate (PubChem CID 5353128) has the molecular formula C12H21BrO2 and a molecular weight of 277.20 g/mol. Its IUPAC name is [(E)-oct-3-en-2-yl] 4-bromobutanoate.

Molecular Properties

Compound Name[(E)-oct-3-en-2-yl] 4-bromobutanoate
PubChem CID5353128
Molecular FormulaC12H21BrO2
Molecular Weight277.20 g/mol
Exact Mass276.07
IUPAC Name[(E)-oct-3-en-2-yl] 4-bromobutanoate
SMILESCCCC/C=C/C(C)OC(=O)CCCBr
InChIInChI=1S/C12H21BrO2/c1-3-4-5-6-8-11(2)15-12(14)9-7-10-13/h6,8,11H,3-5,7,9-10H2,1-2H3/b8-6+
InChIKeyYGSZKEKARQJBAA-SOFGYWHQSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 53.84
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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Related Compounds

(5Z,8Z,11Z,14Z,16S)-16-methyl-1-oxacyclohexadeca-5,8,11,14-tetraen-2-one
CID 10610453
[(E)-non-5-en-4-yl] acetate
CID 10921197
[(E)-hept-2-en-4-yl] acetate
CID 10975736
[(1S,4R)-4-butanoyloxycyclopent-2-en-1-yl] butanoate
CID 13987435
Methylhepta-1,6-dien-3-ol acetate
CID 54179281
4-Acetoxy-2-heptene
CID 85352765
Cyclohex-2-en-1-yl butanoate
CID 85781064
[(E,2R)-hept-3-en-2-yl] butanoate
CID 139691826
Hept-2-enyl butanoate
CID 170848928
5-Bromovaleric acid, oct-3-en-2-yl ester
CID 5353061
Butanoic acid, oct-3-en-2-yl ester
CID 5353087
4-Bromobutanoic acid, undec-2-enyl ester
CID 5353129

Frequently Asked Questions

What is the IUPAC name of [(E)-oct-3-en-2-yl] 4-bromobutanoate?
The IUPAC name of [(E)-oct-3-en-2-yl] 4-bromobutanoate (CID 5353128) is [(E)-oct-3-en-2-yl] 4-bromobutanoate.
What is the SMILES notation for [(E)-oct-3-en-2-yl] 4-bromobutanoate?
The canonical SMILES for [(E)-oct-3-en-2-yl] 4-bromobutanoate is CCCC/C=C/C(C)OC(=O)CCCBr.
What is the InChIKey of [(E)-oct-3-en-2-yl] 4-bromobutanoate?
The InChIKey is YGSZKEKARQJBAA-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H21BrO2/c1-3-4-5-6-8-11(2)15-12(14)9-7-10-13/h6,8,11H,3-5,7,9-10H2,1-2H3/b8-6+.
What are the key properties of [(E)-oct-3-en-2-yl] 4-bromobutanoate?
[(E)-oct-3-en-2-yl] 4-bromobutanoate has a molecular weight of 277.20 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-oct-3-en-2-yl] 4-bromobutanoate is sourced from PubChem (CID 5353128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).