2-(4-tert-butyl-1-methylselanylcyclohexyl)-1-phenylethanone

C19H28OSe — CID 11100236

IUPAC2-(4-tert-butyl-1-methylselanylcyclohexyl)-1-phenylethanone
SMILESC[Se]C1(CC(=O)c2ccccc2)CCC(C(C)(C)C)CC1
InChIInChI=1S/C19H28OSe/c1-18(2,3)16-10-12-19(21-4,13-11-16)14-17(20)15-8-6-5-7-9-15/h5-9,16H,10-14H2,1-4H3
InChIKeyBWWYNAPYPSRPTB-UHFFFAOYSA-N
MW351.39 g/mol
LogP5.41
Rot. Bonds4

About 2-(4-tert-butyl-1-methylselanylcyclohexyl)-1-phenylethanone

2-(4-tert-butyl-1-methylselanylcyclohexyl)-1-phenylethanone (PubChem CID 11100236) has the molecular formula C19H28OSe and a molecular weight of 351.39 g/mol. Its IUPAC name is 2-(4-tert-butyl-1-methylselanylcyclohexyl)-1-phenylethanone.

Molecular Properties

Compound Name2-(4-tert-butyl-1-methylselanylcyclohexyl)-1-phenylethanone
PubChem CID11100236
Molecular FormulaC19H28OSe
Molecular Weight351.39 g/mol
Exact Mass352.13
IUPAC Name2-(4-tert-butyl-1-methylselanylcyclohexyl)-1-phenylethanone
SMILESC[Se]C1(CC(=O)c2ccccc2)CCC(C(C)(C)C)CC1
InChIInChI=1S/C19H28OSe/c1-18(2,3)16-10-12-19(21-4,13-11-16)14-17(20)15-8-6-5-7-9-15/h5-9,16H,10-14H2,1-4H3
InChIKeyBWWYNAPYPSRPTB-UHFFFAOYSA-N
XLogP5.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.39
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-1-(1-methylselanyl-4-phenylcyclohexyl)butan-2-one
CID 139266394
2-(2-tert-butyl-1,3-dioxolan-2-yl)-1-phenylethanone
CID 14491690
2-(1-methoxy-4-methylcyclohexyl)-1-phenylethanone
CID 71409518
3-(4-tert-butylpiperidin-1-yl)-1-phenylpropan-1-one
CID 62614079
2-(4-tert-butyl-1-phenylcyclohexyl)propanedioic acid
CID 23252765
2-[4-tert-butyl-1-(dimethylamino)cyclohexyl]acetic acid
CID 64526394
1-anilino-4-tert-butylcycloheptane-1-carboxylic acid
CID 65095079
2-(4-tert-butylcyclohexyl)-1-[2-[2-(4-tert-butylcyclohexyl)acetyl]phenyl]ethanone
CID 23596752
N-(4'-tert-butyl-4-oxospiro[1H-quinazoline-2,1'-cyclohexane]-3-yl)benzamide
CID 139227627
methyl (2S)-1-benzyl-6-tert-butyl-1-azaspiro[2.5]octane-2-carboxylate
CID 10757732
3-N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-1-N-methylbenzene-1,3-dicarboxamide
CID 111463021
methyl 4-tert-butyl-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate
CID 118337335

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1-methylselanylcyclohexyl)-1-phenylethanone?
The IUPAC name of 2-(4-tert-butyl-1-methylselanylcyclohexyl)-1-phenylethanone (CID 11100236) is 2-(4-tert-butyl-1-methylselanylcyclohexyl)-1-phenylethanone.
What is the SMILES notation for 2-(4-tert-butyl-1-methylselanylcyclohexyl)-1-phenylethanone?
The canonical SMILES for 2-(4-tert-butyl-1-methylselanylcyclohexyl)-1-phenylethanone is C[Se]C1(CC(=O)c2ccccc2)CCC(C(C)(C)C)CC1.
What is the InChIKey of 2-(4-tert-butyl-1-methylselanylcyclohexyl)-1-phenylethanone?
The InChIKey is BWWYNAPYPSRPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28OSe/c1-18(2,3)16-10-12-19(21-4,13-11-16)14-17(20)15-8-6-5-7-9-15/h5-9,16H,10-14H2,1-4H3.
What are the key properties of 2-(4-tert-butyl-1-methylselanylcyclohexyl)-1-phenylethanone?
2-(4-tert-butyl-1-methylselanylcyclohexyl)-1-phenylethanone has a molecular weight of 351.39 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1-methylselanylcyclohexyl)-1-phenylethanone is sourced from PubChem (CID 11100236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).