1-[(1R,2S)-4-methyl-2-(2-phenylselanylethoxy)cyclohex-3-en-1-yl]ethanone

C17H22O2Se — CID 134980322

IUPAC1-[(1R,2S)-4-methyl-2-(2-phenylselanylethoxy)cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@@H]1CCC(C)=C[C@@H]1OCC[Se]c1ccccc1
InChIInChI=1S/C17H22O2Se/c1-13-8-9-16(14(2)18)17(12-13)19-10-11-20-15-6-4-3-5-7-15/h3-7,12,16-17H,8-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyZOGQNGQXLKBWMP-IRXDYDNUSA-N
MW337.32 g/mol
LogP2.76
Rot. Bonds6

About 1-[(1R,2S)-4-methyl-2-(2-phenylselanylethoxy)cyclohex-3-en-1-yl]ethanone

1-[(1R,2S)-4-methyl-2-(2-phenylselanylethoxy)cyclohex-3-en-1-yl]ethanone (PubChem CID 134980322) has the molecular formula C17H22O2Se and a molecular weight of 337.32 g/mol. Its IUPAC name is 1-[(1R,2S)-4-methyl-2-(2-phenylselanylethoxy)cyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S)-4-methyl-2-(2-phenylselanylethoxy)cyclohex-3-en-1-yl]ethanone
PubChem CID134980322
Molecular FormulaC17H22O2Se
Molecular Weight337.32 g/mol
Exact Mass338.08
IUPAC Name1-[(1R,2S)-4-methyl-2-(2-phenylselanylethoxy)cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@@H]1CCC(C)=C[C@@H]1OCC[Se]c1ccccc1
InChIInChI=1S/C17H22O2Se/c1-13-8-9-16(14(2)18)17(12-13)19-10-11-20-15-6-4-3-5-7-15/h3-7,12,16-17H,8-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyZOGQNGQXLKBWMP-IRXDYDNUSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

bis(2-methylpropyl) 5-methylcyclohept-4-ene-1,3-dicarboxylate
CID 66938231
methyl 2-(1-acetyloxy-4-methylpentan-3-yl)-4-methylcyclohex-3-ene-1-carboxylate
CID 75097363
[(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] acetate
CID 14217930
2-[(1R)-2,4-dimethylcyclohex-3-en-1-yl]propan-2-yl 2,2-diphenylacetate
CID 166940085
3-phenylselanylpropanoyl chloride
CID 14105312
1-(4-methylphenyl)-3-phenylselanylpropan-1-one
CID 23246415
1-[(1R,2R)-4-(hydroxymethyl)-2-(3-phenylmethoxypropyl)cyclohex-3-en-1-yl]ethanone
CID 101016433
2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride
CID 19958299
methyl (1R,2R)-2-(2,6-dimethoxyphenyl)-4-methylcyclohex-3-ene-1-carboxylate
CID 53376844
(5R,6S)-5-acetyl-6-(2-phenylethyl)oxan-2-one
CID 101034778
tert-butyl (2S,3R)-3-hydroxy-2-(phenylselanylmethyl)pyrrolidine-1-carboxylate
CID 11035659
2-phenylethyl 2,4,6-trimethylcyclohex-3-ene-1-carboxylate
CID 175118402

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-4-methyl-2-(2-phenylselanylethoxy)cyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1R,2S)-4-methyl-2-(2-phenylselanylethoxy)cyclohex-3-en-1-yl]ethanone (CID 134980322) is 1-[(1R,2S)-4-methyl-2-(2-phenylselanylethoxy)cyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,2S)-4-methyl-2-(2-phenylselanylethoxy)cyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1R,2S)-4-methyl-2-(2-phenylselanylethoxy)cyclohex-3-en-1-yl]ethanone is CC(=O)[C@@H]1CCC(C)=C[C@@H]1OCC[Se]c1ccccc1.
What is the InChIKey of 1-[(1R,2S)-4-methyl-2-(2-phenylselanylethoxy)cyclohex-3-en-1-yl]ethanone?
The InChIKey is ZOGQNGQXLKBWMP-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H22O2Se/c1-13-8-9-16(14(2)18)17(12-13)19-10-11-20-15-6-4-3-5-7-15/h3-7,12,16-17H,8-11H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of 1-[(1R,2S)-4-methyl-2-(2-phenylselanylethoxy)cyclohex-3-en-1-yl]ethanone?
1-[(1R,2S)-4-methyl-2-(2-phenylselanylethoxy)cyclohex-3-en-1-yl]ethanone has a molecular weight of 337.32 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-4-methyl-2-(2-phenylselanylethoxy)cyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 134980322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).