[(E)-4-bromo-3-cyclohexylbut-2-enyl] acetate

C12H19BrO2 — CID 71505041

IUPAC[(E)-4-bromo-3-cyclohexylbut-2-enyl] acetate
SMILESCC(=O)OC/C=C(/CBr)C1CCCCC1
InChIInChI=1S/C12H19BrO2/c1-10(14)15-8-7-12(9-13)11-5-3-2-4-6-11/h7,11H,2-6,8-9H2,1H3/b12-7-
InChIKeyVJBKFDBZSHDRLC-GHXNOFRVSA-N
MW275.19 g/mol
LogP3.45
Rot. Bonds4

About [(E)-4-bromo-3-cyclohexylbut-2-enyl] acetate

[(E)-4-bromo-3-cyclohexylbut-2-enyl] acetate (PubChem CID 71505041) has the molecular formula C12H19BrO2 and a molecular weight of 275.19 g/mol. Its IUPAC name is [(E)-4-bromo-3-cyclohexylbut-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-4-bromo-3-cyclohexylbut-2-enyl] acetate
PubChem CID71505041
Molecular FormulaC12H19BrO2
Molecular Weight275.19 g/mol
Exact Mass274.06
IUPAC Name[(E)-4-bromo-3-cyclohexylbut-2-enyl] acetate
SMILESCC(=O)OC/C=C(/CBr)C1CCCCC1
InChIInChI=1S/C12H19BrO2/c1-10(14)15-8-7-12(9-13)11-5-3-2-4-6-11/h7,11H,2-6,8-9H2,1H3/b12-7-
InChIKeyVJBKFDBZSHDRLC-GHXNOFRVSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 53.45
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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Related Compounds

ethyl (Z)-2-acetyl-6-acetyloxy-4-cyclopropylhex-4-enoate
CID 102491157
[(E)-3-cyclohexylbut-2-enyl] methyl carbonate
CID 11031157
3-methylbut-2-enyl acetate
CID 87304509
[(2E,4E)-5-cyclohexylpenta-2,4-dienyl] acetate
CID 15327120
3,7-dimethylocta-2,6-dienyl cyclohexanecarboxylate
CID 54106608
[(Z)-4-chloro-3-methyl-4-oxobut-2-enyl] acetate
CID 71477006
1-(3-bromo-2-cyclohexylprop-1-enyl)-4-methylcyclohexane
CID 115825412
[(Z)-5-(1,3-dioxolan-2-yl)-3-methylpent-2-enyl] acetate
CID 10703831
[(3E)-6-methylhepta-3,5-dien-3-yl]cyclohexane
CID 142840542
(6-chloro-3-methylhexa-2,4-dienyl) acetate
CID 156769956
[(E)-3-methyl-4-(oxan-2-yloxy)but-2-enyl] acetate
CID 11096364
acetaldehyde;1-cyclohexylethanone;ethane
CID 145408304

Frequently Asked Questions

What is the IUPAC name of [(E)-4-bromo-3-cyclohexylbut-2-enyl] acetate?
The IUPAC name of [(E)-4-bromo-3-cyclohexylbut-2-enyl] acetate (CID 71505041) is [(E)-4-bromo-3-cyclohexylbut-2-enyl] acetate.
What is the SMILES notation for [(E)-4-bromo-3-cyclohexylbut-2-enyl] acetate?
The canonical SMILES for [(E)-4-bromo-3-cyclohexylbut-2-enyl] acetate is CC(=O)OC/C=C(/CBr)C1CCCCC1.
What is the InChIKey of [(E)-4-bromo-3-cyclohexylbut-2-enyl] acetate?
The InChIKey is VJBKFDBZSHDRLC-GHXNOFRVSA-N. The full InChI is InChI=1S/C12H19BrO2/c1-10(14)15-8-7-12(9-13)11-5-3-2-4-6-11/h7,11H,2-6,8-9H2,1H3/b12-7-.
What are the key properties of [(E)-4-bromo-3-cyclohexylbut-2-enyl] acetate?
[(E)-4-bromo-3-cyclohexylbut-2-enyl] acetate has a molecular weight of 275.19 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-bromo-3-cyclohexylbut-2-enyl] acetate is sourced from PubChem (CID 71505041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).