3,3-dimethyl-1-(1-methylselanyl-4-phenylcyclohexyl)butan-2-one

C19H28OSe — CID 139266394

IUPAC3,3-dimethyl-1-(1-methylselanyl-4-phenylcyclohexyl)butan-2-one
SMILESC[Se]C1(CC(=O)C(C)(C)C)CCC(c2ccccc2)CC1
InChIInChI=1S/C19H28OSe/c1-18(2,3)17(20)14-19(21-4)12-10-16(11-13-19)15-8-6-5-7-9-15/h5-9,16H,10-14H2,1-4H3
InChIKeyNFYKDIFHXDBASM-UHFFFAOYSA-N
MW351.39 g/mol
LogP5.26
Rot. Bonds4

About 3,3-dimethyl-1-(1-methylselanyl-4-phenylcyclohexyl)butan-2-one

3,3-dimethyl-1-(1-methylselanyl-4-phenylcyclohexyl)butan-2-one (PubChem CID 139266394) has the molecular formula C19H28OSe and a molecular weight of 351.39 g/mol. Its IUPAC name is 3,3-dimethyl-1-(1-methylselanyl-4-phenylcyclohexyl)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(1-methylselanyl-4-phenylcyclohexyl)butan-2-one
PubChem CID139266394
Molecular FormulaC19H28OSe
Molecular Weight351.39 g/mol
Exact Mass352.13
IUPAC Name3,3-dimethyl-1-(1-methylselanyl-4-phenylcyclohexyl)butan-2-one
SMILESC[Se]C1(CC(=O)C(C)(C)C)CCC(c2ccccc2)CC1
InChIInChI=1S/C19H28OSe/c1-18(2,3)17(20)14-19(21-4)12-10-16(11-13-19)15-8-6-5-7-9-15/h5-9,16H,10-14H2,1-4H3
InChIKeyNFYKDIFHXDBASM-UHFFFAOYSA-N
XLogP5.26
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 ≤ 55.26
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

2-(4-tert-butyl-1-methylselanylcyclohexyl)-1-phenylethanone
CID 11100236
2-(1-methyl-4-phenylcyclohexyl)acetic acid
CID 169408960
[1-(carboxymethyl)-4-phenylcyclohexyl]methylazanium
CID 23238895
6-phenylspiro[2.5]octane
CID 123640963
[(1S,3R)-1-amino-3-phenylcyclopentyl]methanol
CID 67361364
1-(4-phenylcyclohexyl)propan-1-one
CID 13042788
1-(methylaminomethyl)-4-phenylcyclohexan-1-ol
CID 62774871
1-[ethyl(formyl)amino]-4-phenylcyclohexane-1-carboxylic acid
CID 63688884
benzene;cyclopropylbenzene
CID 144638417
3-oxo-8-phenyl-2-azaspiro[4.5]decane-1-carboxylic acid
CID 105359864
(1-methyl-4-phenylcyclohexyl)benzene
CID 164683262
(2,2-dimethyl-6-phenylspiro[2.5]octan-1-yl)methanol
CID 114229957

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(1-methylselanyl-4-phenylcyclohexyl)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(1-methylselanyl-4-phenylcyclohexyl)butan-2-one (CID 139266394) is 3,3-dimethyl-1-(1-methylselanyl-4-phenylcyclohexyl)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(1-methylselanyl-4-phenylcyclohexyl)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(1-methylselanyl-4-phenylcyclohexyl)butan-2-one is C[Se]C1(CC(=O)C(C)(C)C)CCC(c2ccccc2)CC1.
What is the InChIKey of 3,3-dimethyl-1-(1-methylselanyl-4-phenylcyclohexyl)butan-2-one?
The InChIKey is NFYKDIFHXDBASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28OSe/c1-18(2,3)17(20)14-19(21-4)12-10-16(11-13-19)15-8-6-5-7-9-15/h5-9,16H,10-14H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(1-methylselanyl-4-phenylcyclohexyl)butan-2-one?
3,3-dimethyl-1-(1-methylselanyl-4-phenylcyclohexyl)butan-2-one has a molecular weight of 351.39 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(1-methylselanyl-4-phenylcyclohexyl)butan-2-one is sourced from PubChem (CID 139266394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).