ethyl 3-cyclohexyl-3-oxo-2-phenylselanylpropanoate

C17H22O3Se — CID 102375882

IUPACethyl 3-cyclohexyl-3-oxo-2-phenylselanylpropanoate
SMILESCCOC(=O)C([Se]c1ccccc1)C(=O)C1CCCCC1
InChIInChI=1S/C17H22O3Se/c1-2-20-17(19)16(21-14-11-7-4-8-12-14)15(18)13-9-5-3-6-10-13/h4,7-8,11-13,16H,2-3,5-6,9-10H2,1H3
InChIKeySHJWAZRNZBMWOH-UHFFFAOYSA-N
MW353.32 g/mol
LogP2.52
Rot. Bonds6

About ethyl 3-cyclohexyl-3-oxo-2-phenylselanylpropanoate

ethyl 3-cyclohexyl-3-oxo-2-phenylselanylpropanoate (PubChem CID 102375882) has the molecular formula C17H22O3Se and a molecular weight of 353.32 g/mol. Its IUPAC name is ethyl 3-cyclohexyl-3-oxo-2-phenylselanylpropanoate.

Molecular Properties

Compound Nameethyl 3-cyclohexyl-3-oxo-2-phenylselanylpropanoate
PubChem CID102375882
Molecular FormulaC17H22O3Se
Molecular Weight353.32 g/mol
Exact Mass354.07
IUPAC Nameethyl 3-cyclohexyl-3-oxo-2-phenylselanylpropanoate
SMILESCCOC(=O)C([Se]c1ccccc1)C(=O)C1CCCCC1
InChIInChI=1S/C17H22O3Se/c1-2-20-17(19)16(21-14-11-7-4-8-12-14)15(18)13-9-5-3-6-10-13/h4,7-8,11-13,16H,2-3,5-6,9-10H2,1H3
InChIKeySHJWAZRNZBMWOH-UHFFFAOYSA-N
XLogP2.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-benzyl-3-cyclohexyl-3-oxopropanoate
CID 134946670
ethyl 3-cyclohexyl-3-oxo-2-(phenylmethoxycarbonylamino)propanoate
CID 102486430
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
ethyl 2-(cyclooctanecarbonyl)pentanoate
CID 83043739
ethyl 2-(4-methylphenyl)-2-phenylselanylacetate
CID 15180539
(2R)-1-cyclohexyl-2-phenylpropan-1-one
CID 138970657
2-amino-1-cyclohexyl-2-phenylethanone
CID 116551119
2-amino-1-cyclooctyl-3-phenylpropan-1-one
CID 139435291
ethyl (2R)-3-cyclopentyl-2-phenylpropanoate
CID 129391453
ethyl 2-(2-ethylazepan-1-yl)-2-phenylacetate
CID 106677138
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
ethyl (3S)-3-cyclohexyl-3-phenylpropanoate
CID 125468052

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclohexyl-3-oxo-2-phenylselanylpropanoate?
The IUPAC name of ethyl 3-cyclohexyl-3-oxo-2-phenylselanylpropanoate (CID 102375882) is ethyl 3-cyclohexyl-3-oxo-2-phenylselanylpropanoate.
What is the SMILES notation for ethyl 3-cyclohexyl-3-oxo-2-phenylselanylpropanoate?
The canonical SMILES for ethyl 3-cyclohexyl-3-oxo-2-phenylselanylpropanoate is CCOC(=O)C([Se]c1ccccc1)C(=O)C1CCCCC1.
What is the InChIKey of ethyl 3-cyclohexyl-3-oxo-2-phenylselanylpropanoate?
The InChIKey is SHJWAZRNZBMWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3Se/c1-2-20-17(19)16(21-14-11-7-4-8-12-14)15(18)13-9-5-3-6-10-13/h4,7-8,11-13,16H,2-3,5-6,9-10H2,1H3.
What are the key properties of ethyl 3-cyclohexyl-3-oxo-2-phenylselanylpropanoate?
ethyl 3-cyclohexyl-3-oxo-2-phenylselanylpropanoate has a molecular weight of 353.32 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclohexyl-3-oxo-2-phenylselanylpropanoate is sourced from PubChem (CID 102375882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).