(5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methylcyclohex-2-en-1-one

C11H17BrO2 — CID 10539313

IUPAC(5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methylcyclohex-2-en-1-one
SMILESCO[C@](C)(CBr)[C@@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C11H17BrO2/c1-8-4-5-9(6-10(8)13)11(2,7-12)14-3/h4,9H,5-7H2,1-3H3/t9-,11-/m1/s1
InChIKeyFQCPFWSRXCOTSG-MWLCHTKSSA-N
MW261.16 g/mol
LogP2.71
Rot. Bonds3

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

(5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methylcyclohex-2-en-1-one (PubChem CID 10539313) has the molecular formula C11H17BrO2 and a molecular weight of 261.16 g/mol. Its IUPAC name is (5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methylcyclohex-2-en-1-one
PubChem CID10539313
Molecular FormulaC11H17BrO2
Molecular Weight261.16 g/mol
Exact Mass260.04
IUPAC Name(5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methylcyclohex-2-en-1-one
SMILESCO[C@](C)(CBr)[C@@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C11H17BrO2/c1-8-4-5-9(6-10(8)13)11(2,7-12)14-3/h4,9H,5-7H2,1-3H3/t9-,11-/m1/s1
InChIKeyFQCPFWSRXCOTSG-MWLCHTKSSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methylcyclohex-2-en-1-one?
The IUPAC name of (5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methylcyclohex-2-en-1-one (CID 10539313) is (5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for (5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methylcyclohex-2-en-1-one?
The canonical SMILES for (5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methylcyclohex-2-en-1-one is CO[C@](C)(CBr)[C@@H]1CC=C(C)C(=O)C1.
What is the InChIKey of (5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methylcyclohex-2-en-1-one?
The InChIKey is FQCPFWSRXCOTSG-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H17BrO2/c1-8-4-5-9(6-10(8)13)11(2,7-12)14-3/h4,9H,5-7H2,1-3H3/t9-,11-/m1/s1.
What are the key properties of (5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methylcyclohex-2-en-1-one?
(5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methylcyclohex-2-en-1-one has a molecular weight of 261.16 g/mol, XLogP of 2.71, 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-methylcyclohex-2-en-1-one is sourced from PubChem (CID 10539313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).