diethyl 2-(phenylseleninylmethyl)cyclopropane-1,1-dicarboxylate

C16H20O5Se — CID 11245691

IUPACdiethyl 2-(phenylseleninylmethyl)cyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC1C[Se](=O)c1ccccc1
InChIInChI=1S/C16H20O5Se/c1-3-20-14(17)16(15(18)21-4-2)10-12(16)11-22(19)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3
InChIKeyXAFOPTFAFVJVRE-UHFFFAOYSA-N
MW371.29 g/mol
LogP1.45
Rot. Bonds7

About diethyl 2-(phenylseleninylmethyl)cyclopropane-1,1-dicarboxylate

diethyl 2-(phenylseleninylmethyl)cyclopropane-1,1-dicarboxylate (PubChem CID 11245691) has the molecular formula C16H20O5Se and a molecular weight of 371.29 g/mol. Its IUPAC name is diethyl 2-(phenylseleninylmethyl)cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(phenylseleninylmethyl)cyclopropane-1,1-dicarboxylate
PubChem CID11245691
Molecular FormulaC16H20O5Se
Molecular Weight371.29 g/mol
Exact Mass372.05
IUPAC Namediethyl 2-(phenylseleninylmethyl)cyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC1C[Se](=O)c1ccccc1
InChIInChI=1S/C16H20O5Se/c1-3-20-14(17)16(15(18)21-4-2)10-12(16)11-22(19)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3
InChIKeyXAFOPTFAFVJVRE-UHFFFAOYSA-N
XLogP1.45
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Diethyl 3-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate
CID 11760759
dimethyl 2-methyl-2-[(1E)-1-phenylpenta-1,4-dien-3-yl]propanedioate
CID 134887282
diethyl 3-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate
CID 10935929
Diethyl 2-cinnamyl-2-methylmalonate
CID 10957226
dimethyl 2-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate
CID 11196245
Diethyl 2-(3,3,3-trifluoro-2-phenylselanylpropyl)propanedioate
CID 12586995
Diethyl 2-(3,3-difluoro-2-phenylselanylprop-2-enyl)propanedioate
CID 12586996
Diethyl 2-(2-methyl-3-phenyl-2-propenyl)malonate
CID 5468272
Diethylmalonic acid, isobutyl 3-phenylpropyl ester
CID 91710099
Methyl 2-oxo-5-phenylselanyloxane-3-carboxylate
CID 10543179
Methyl 3-methyl-2-oxo-5-phenylselanyloxane-3-carboxylate
CID 10616158
Methyl 4-(acetyloxymethyl)-5-oxo-5-phenylselanylpentanoate
CID 10642058

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(phenylseleninylmethyl)cyclopropane-1,1-dicarboxylate?
The IUPAC name of diethyl 2-(phenylseleninylmethyl)cyclopropane-1,1-dicarboxylate (CID 11245691) is diethyl 2-(phenylseleninylmethyl)cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 2-(phenylseleninylmethyl)cyclopropane-1,1-dicarboxylate?
The canonical SMILES for diethyl 2-(phenylseleninylmethyl)cyclopropane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC1C[Se](=O)c1ccccc1.
What is the InChIKey of diethyl 2-(phenylseleninylmethyl)cyclopropane-1,1-dicarboxylate?
The InChIKey is XAFOPTFAFVJVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5Se/c1-3-20-14(17)16(15(18)21-4-2)10-12(16)11-22(19)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3.
What are the key properties of diethyl 2-(phenylseleninylmethyl)cyclopropane-1,1-dicarboxylate?
diethyl 2-(phenylseleninylmethyl)cyclopropane-1,1-dicarboxylate has a molecular weight of 371.29 g/mol, XLogP of 1.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(phenylseleninylmethyl)cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 11245691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).