[1-bromo-2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl] acetate

C12H17BrO3 — CID 14683018

IUPAC[1-bromo-2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl] acetate
SMILESCC(=O)OC(C)(CBr)[C@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C12H17BrO3/c1-8-4-5-10(6-11(8)15)12(3,7-13)16-9(2)14/h4,10H,5-7H2,1-3H3/t10-,12?/m0/s1
InChIKeyINSVVTYHGIUIPL-NUHJPDEHSA-N
MW289.17 g/mol
LogP2.63
Rot. Bonds3

About [1-bromo-2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl] acetate

[1-bromo-2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl] acetate (PubChem CID 14683018) has the molecular formula C12H17BrO3 and a molecular weight of 289.17 g/mol. Its IUPAC name is [1-bromo-2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl] acetate.

Molecular Properties

Compound Name[1-bromo-2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl] acetate
PubChem CID14683018
Molecular FormulaC12H17BrO3
Molecular Weight289.17 g/mol
Exact Mass288.04
IUPAC Name[1-bromo-2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl] acetate
SMILESCC(=O)OC(C)(CBr)[C@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C12H17BrO3/c1-8-4-5-10(6-11(8)15)12(3,7-13)16-9(2)14/h4,10H,5-7H2,1-3H3/t10-,12?/m0/s1
InChIKeyINSVVTYHGIUIPL-NUHJPDEHSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-bromo-2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl] acetate?
The IUPAC name of [1-bromo-2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl] acetate (CID 14683018) is [1-bromo-2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl] acetate.
What is the SMILES notation for [1-bromo-2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl] acetate?
The canonical SMILES for [1-bromo-2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl] acetate is CC(=O)OC(C)(CBr)[C@H]1CC=C(C)C(=O)C1.
What is the InChIKey of [1-bromo-2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl] acetate?
The InChIKey is INSVVTYHGIUIPL-NUHJPDEHSA-N. The full InChI is InChI=1S/C12H17BrO3/c1-8-4-5-10(6-11(8)15)12(3,7-13)16-9(2)14/h4,10H,5-7H2,1-3H3/t10-,12?/m0/s1.
What are the key properties of [1-bromo-2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl] acetate?
[1-bromo-2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl] acetate has a molecular weight of 289.17 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-bromo-2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl] acetate is sourced from PubChem (CID 14683018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).