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CID 28292787

PubChem CID
28292787
Structure
CID 28292787_small.png
Molecular Formula
Status
Non-live
Molecular Weight
205.27 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28292787.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-(4-propan-2-ylphenyl)butanoate

2.1.2 InChI

InChI=1S/C13H18O2/c1-4-12(13(14)15)11-7-5-10(6-8-11)9(2)3/h5-9,12H,4H2,1-3H3,(H,14,15)/p-1/t12-/m1/s1

2.1.3 InChIKey

GUAMCSTYGNRYKT-GFCCVEGCSA-M

2.1.4 SMILES

CC[C@H](C1=CC=C(C=C1)C(C)C)C(=O)[O-]

2.2 Molecular Formula

C13H17O2-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
205.27 g/mol
Property Name
XLogP3-AA
Property Value
4.1
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
205.122854781 g/mol
Property Name
Monoisotopic Mass
Property Value
205.122854781 g/mol
Property Name
Topological Polar Surface Area
Property Value
40.1 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
197
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