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Diethyl 2-cyclohexylmalonate

CAT: 0127-OR27454Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0127-OR27454Size:1 Each
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CAS Number
2163-44-2
MDL Number
MFCD00019363
Purity
=95%
Smiles
CCOC(=O)C(C1CCCCC1)C(=O)OCC

Chemical Information

Diethyl 2-cyclohexylmalonate
CAS Number2163-44-2
PubChem CID240541
IUPAC Namediethyl 2-cyclohexylpropanedioate
Molecular FormulaC13H22O4
Molecular Weight242.31
XLogP3.6
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count17
Formal Charge0
Complexity238
SMILES
CCOC(=O)C(C1CCCCC1)C(=O)OCC
InChI
InChI=1S/C13H22O4/c1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10/h10-11H,3-9H2,1-2H3
InChIKey
FUOPELSDMOAUBM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Diethyl 2-cyclohexylmalonate
CAS: 2163-44-2
CID: 240541
Formula: C13H22O4
MW: 242.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight242.31
XLogP33.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass242.15180918
Monoisotopic Mass242.15180918
Topological Polar Surface Area52.6 Ų
Heavy Atom Count17
Formal Charge0
Complexity238
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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sc-300444ADiethyl 2-cyclohexylmalonate
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