diethyl 3-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate

C18H24O4Se — CID 11760759

IUPACdiethyl 3-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(C[Se]c2ccccc2)C1
InChIInChI=1S/C18H24O4Se/c1-3-21-16(19)18(17(20)22-4-2)11-10-14(12-18)13-23-15-8-6-5-7-9-15/h5-9,14H,3-4,10-13H2,1-2H3
InChIKeyJPMIVKCTQOZTIH-UHFFFAOYSA-N
MW383.35 g/mol
LogP2.35
Rot. Bonds7

About diethyl 3-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate

diethyl 3-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 11760759) has the molecular formula C18H24O4Se and a molecular weight of 383.35 g/mol. Its IUPAC name is diethyl 3-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate
PubChem CID11760759
Molecular FormulaC18H24O4Se
Molecular Weight383.35 g/mol
Exact Mass384.08
IUPAC Namediethyl 3-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(C[Se]c2ccccc2)C1
InChIInChI=1S/C18H24O4Se/c1-3-21-16(19)18(17(20)22-4-2)11-10-14(12-18)13-23-15-8-6-5-7-9-15/h5-9,14H,3-4,10-13H2,1-2H3
InChIKeyJPMIVKCTQOZTIH-UHFFFAOYSA-N
XLogP2.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-oxo-1-(phenylseleno)cyclopentanecarboxylate
CID 371755
Diethyl (2-phenylpropan-2-yl)propanedioate
CID 298884
diethyl (3E)-3-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-4-methylcyclopentane-1,1-dicarboxylate
CID 134941038
Diethyl 2-(phenylseleninylmethyl)cyclopropane-1,1-dicarboxylate
CID 11245691
diethyl 3-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate
CID 10935929
Diethyl 2-methyl-2-phenethylmalonate
CID 15262510
Diethyl 2-(3,3,3-trifluoro-2-phenylselanylpropyl)propanedioate
CID 12586995
diethyl (3Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-4-methylcyclopentane-1,1-dicarboxylate
CID 24881493
Diethyl 2-(2-methyl-3-phenyl-2-propenyl)malonate
CID 5468272
Diethylmalonic acid, isobutyl 3-phenylpropyl ester
CID 91710099
trans-diethyl (3S,4R)-3-[[dimethyl(phenyl)silyl]methyl]-4-methylcyclopentane-1,1-dicarboxylate
CID 10738321
diethyl 3-methyl-4-[(E)-2-phenylethenyl]cyclopent-3-ene-1,1-dicarboxylate
CID 11012888

Frequently Asked Questions

What is the IUPAC name of diethyl 3-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 3-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate (CID 11760759) is diethyl 3-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCC(C[Se]c2ccccc2)C1.
What is the InChIKey of diethyl 3-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is JPMIVKCTQOZTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4Se/c1-3-21-16(19)18(17(20)22-4-2)11-10-14(12-18)13-23-15-8-6-5-7-9-15/h5-9,14H,3-4,10-13H2,1-2H3.
What are the key properties of diethyl 3-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate?
diethyl 3-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 383.35 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(phenylselanylmethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 11760759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).