[1-bromo-2-(4,6-dimethyl-5-oxocyclohex-3-en-1-yl)propan-2-yl] acetate

C13H19BrO3 — CID 10709535

IUPAC[1-bromo-2-(4,6-dimethyl-5-oxocyclohex-3-en-1-yl)propan-2-yl] acetate
SMILESCC(=O)OC(C)(CBr)C1CC=C(C)C(=O)C1C
InChIInChI=1S/C13H19BrO3/c1-8-5-6-11(9(2)12(8)16)13(4,7-14)17-10(3)15/h5,9,11H,6-7H2,1-4H3
InChIKeyNOQVZDBHJCUVIB-UHFFFAOYSA-N
MW303.20 g/mol
LogP2.87
Rot. Bonds3

About [1-bromo-2-(4,6-dimethyl-5-oxocyclohex-3-en-1-yl)propan-2-yl] acetate

[1-bromo-2-(4,6-dimethyl-5-oxocyclohex-3-en-1-yl)propan-2-yl] acetate (PubChem CID 10709535) has the molecular formula C13H19BrO3 and a molecular weight of 303.20 g/mol. Its IUPAC name is [1-bromo-2-(4,6-dimethyl-5-oxocyclohex-3-en-1-yl)propan-2-yl] acetate.

Molecular Properties

Compound Name[1-bromo-2-(4,6-dimethyl-5-oxocyclohex-3-en-1-yl)propan-2-yl] acetate
PubChem CID10709535
Molecular FormulaC13H19BrO3
Molecular Weight303.20 g/mol
Exact Mass302.05
IUPAC Name[1-bromo-2-(4,6-dimethyl-5-oxocyclohex-3-en-1-yl)propan-2-yl] acetate
SMILESCC(=O)OC(C)(CBr)C1CC=C(C)C(=O)C1C
InChIInChI=1S/C13H19BrO3/c1-8-5-6-11(9(2)12(8)16)13(4,7-14)17-10(3)15/h5,9,11H,6-7H2,1-4H3
InChIKeyNOQVZDBHJCUVIB-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 52.87
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-(4,6-dimethyl-5-oxocyclohex-3-en-1-yl)propan-2-yl] acetate?
The IUPAC name of [1-bromo-2-(4,6-dimethyl-5-oxocyclohex-3-en-1-yl)propan-2-yl] acetate (CID 10709535) is [1-bromo-2-(4,6-dimethyl-5-oxocyclohex-3-en-1-yl)propan-2-yl] acetate.
What is the SMILES notation for [1-bromo-2-(4,6-dimethyl-5-oxocyclohex-3-en-1-yl)propan-2-yl] acetate?
The canonical SMILES for [1-bromo-2-(4,6-dimethyl-5-oxocyclohex-3-en-1-yl)propan-2-yl] acetate is CC(=O)OC(C)(CBr)C1CC=C(C)C(=O)C1C.
What is the InChIKey of [1-bromo-2-(4,6-dimethyl-5-oxocyclohex-3-en-1-yl)propan-2-yl] acetate?
The InChIKey is NOQVZDBHJCUVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO3/c1-8-5-6-11(9(2)12(8)16)13(4,7-14)17-10(3)15/h5,9,11H,6-7H2,1-4H3.
What are the key properties of [1-bromo-2-(4,6-dimethyl-5-oxocyclohex-3-en-1-yl)propan-2-yl] acetate?
[1-bromo-2-(4,6-dimethyl-5-oxocyclohex-3-en-1-yl)propan-2-yl] acetate has a molecular weight of 303.20 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-bromo-2-(4,6-dimethyl-5-oxocyclohex-3-en-1-yl)propan-2-yl] acetate is sourced from PubChem (CID 10709535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).