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CID 41098290

PubChem CID
41098290
Structure
CID 41098290_small.png
Molecular Formula
Status
Non-live
Molecular Weight
227.28 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 41098290.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(3R)-3-(3-methylbutyl)-2-oxooxolan-3-yl]propanoate

2.1.2 InChI

InChI=1S/C12H20O4/c1-9(2)3-5-12(6-4-10(13)14)7-8-16-11(12)15/h9H,3-8H2,1-2H3,(H,13,14)/p-1/t12-/m1/s1

2.1.3 InChIKey

UFRNSYLUSNJLON-GFCCVEGCSA-M

2.1.4 SMILES

CC(C)CC[C@]1(CCOC1=O)CCC(=O)[O-]

2.2 Molecular Formula

C12H19O4-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
227.28 g/mol
Property Name
XLogP3-AA
Property Value
2.8
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
227.12833408 g/mol
Property Name
Monoisotopic Mass
Property Value
227.12833408 g/mol
Property Name
Topological Polar Surface Area
Property Value
66.4 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
267
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS