(5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2,3-dimethylcyclohex-2-en-1-one

C12H19BrO2 — CID 10564303

IUPAC(5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2,3-dimethylcyclohex-2-en-1-one
SMILESCO[C@](C)(CBr)[C@H]1CC(=O)C(C)=C(C)C1
InChIInChI=1S/C12H19BrO2/c1-8-5-10(6-11(14)9(8)2)12(3,7-13)15-4/h10H,5-7H2,1-4H3/t10-,12-/m1/s1
InChIKeyPPGWBDVGRAOXES-ZYHUDNBSSA-N
MW275.19 g/mol
LogP3.10
Rot. Bonds3

About (5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2,3-dimethylcyclohex-2-en-1-one

(5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2,3-dimethylcyclohex-2-en-1-one (PubChem CID 10564303) has the molecular formula C12H19BrO2 and a molecular weight of 275.19 g/mol. Its IUPAC name is (5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2,3-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2,3-dimethylcyclohex-2-en-1-one
PubChem CID10564303
Molecular FormulaC12H19BrO2
Molecular Weight275.19 g/mol
Exact Mass274.06
IUPAC Name(5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2,3-dimethylcyclohex-2-en-1-one
SMILESCO[C@](C)(CBr)[C@H]1CC(=O)C(C)=C(C)C1
InChIInChI=1S/C12H19BrO2/c1-8-5-10(6-11(14)9(8)2)12(3,7-13)15-4/h10H,5-7H2,1-4H3/t10-,12-/m1/s1
InChIKeyPPGWBDVGRAOXES-ZYHUDNBSSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2,3-dimethylcyclohex-2-en-1-one?
The IUPAC name of (5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2,3-dimethylcyclohex-2-en-1-one (CID 10564303) is (5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2,3-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for (5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2,3-dimethylcyclohex-2-en-1-one?
The canonical SMILES for (5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2,3-dimethylcyclohex-2-en-1-one is CO[C@](C)(CBr)[C@H]1CC(=O)C(C)=C(C)C1.
What is the InChIKey of (5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2,3-dimethylcyclohex-2-en-1-one?
The InChIKey is PPGWBDVGRAOXES-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H19BrO2/c1-8-5-10(6-11(14)9(8)2)12(3,7-13)15-4/h10H,5-7H2,1-4H3/t10-,12-/m1/s1.
What are the key properties of (5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2,3-dimethylcyclohex-2-en-1-one?
(5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2,3-dimethylcyclohex-2-en-1-one has a molecular weight of 275.19 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2,3-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 10564303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).