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

C11H17BrO2 — CID 15628272

IUPAC(5S)-5-(1-bromo-2-methoxypropan-2-yl)-2-methylcyclohex-2-en-1-one
SMILESCOC(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?/m0/s1
InChIKeyFQCPFWSRXCOTSG-FTNKSUMCSA-N
MW261.16 g/mol
LogP2.71
Rot. Bonds3

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

(5S)-5-(1-bromo-2-methoxypropan-2-yl)-2-methylcyclohex-2-en-1-one (PubChem CID 15628272) has the molecular formula C11H17BrO2 and a molecular weight of 261.16 g/mol. Its IUPAC name is (5S)-5-(1-bromo-2-methoxypropan-2-yl)-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-5-(1-bromo-2-methoxypropan-2-yl)-2-methylcyclohex-2-en-1-one
PubChem CID15628272
Molecular FormulaC11H17BrO2
Molecular Weight261.16 g/mol
Exact Mass260.04
IUPAC Name(5S)-5-(1-bromo-2-methoxypropan-2-yl)-2-methylcyclohex-2-en-1-one
SMILESCOC(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?/m0/s1
InChIKeyFQCPFWSRXCOTSG-FTNKSUMCSA-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'}

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Related Compounds

(5R)-5-(1-bromo-2-(trifluoromethoxy)propan-2-yl)-2-methylcyclohex-2-en-1-one
CID 123131861
(5S)-5-(2-methoxypropan-2-yl)-2-methylcyclohex-2-en-1-one
CID 134894571
(5S)-5-(1-bromopropan-2-yl)-2-methylcyclohex-2-en-1-one
CID 171803236
(5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2-methylcyclohex-2-en-1-one
CID 10539313
(5R)-5-[(2S)-1-bromo-2-methoxypropan-2-yl]-2,3-dimethylcyclohex-2-en-1-one
CID 10564303
(5R)-5-(1-bromo-2-methoxypropan-2-yl)-2,6-dimethylcyclohex-2-en-1-one
CID 10588424
[1-Bromo-2-(4,6-dimethyl-5-oxocyclohex-3-en-1-yl)propan-2-yl] acetate
CID 10709535
[1-bromo-2-[(1R)-4,6-dimethyl-5-oxocyclohex-3-en-1-yl]propan-2-yl] acetate
CID 11141201
5-(1-Bromo-2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one
CID 11644456
(5S)-5-(1-bromo-2-ethoxypropan-2-yl)-2-methylcyclohex-2-en-1-one
CID 14683013
(5S)-5-(1-bromo-2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one
CID 14683016
[1-bromo-2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl] acetate
CID 14683018

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1-bromo-2-methoxypropan-2-yl)-2-methylcyclohex-2-en-1-one?
The IUPAC name of (5S)-5-(1-bromo-2-methoxypropan-2-yl)-2-methylcyclohex-2-en-1-one (CID 15628272) is (5S)-5-(1-bromo-2-methoxypropan-2-yl)-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for (5S)-5-(1-bromo-2-methoxypropan-2-yl)-2-methylcyclohex-2-en-1-one?
The canonical SMILES for (5S)-5-(1-bromo-2-methoxypropan-2-yl)-2-methylcyclohex-2-en-1-one is COC(C)(CBr)[C@H]1CC=C(C)C(=O)C1.
What is the InChIKey of (5S)-5-(1-bromo-2-methoxypropan-2-yl)-2-methylcyclohex-2-en-1-one?
The InChIKey is FQCPFWSRXCOTSG-FTNKSUMCSA-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?/m0/s1.
What are the key properties of (5S)-5-(1-bromo-2-methoxypropan-2-yl)-2-methylcyclohex-2-en-1-one?
(5S)-5-(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 (5S)-5-(1-bromo-2-methoxypropan-2-yl)-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 15628272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).