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CID 28292785

PubChem CID
28292785
Structure
CID 28292785_small.png
Molecular Formula
Status
Non-live
Molecular Weight
191.25 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28292785.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-(4-ethylphenyl)butanoate

2.1.2 InChI

InChI=1S/C12H16O2/c1-3-9-5-7-10(8-6-9)11(4-2)12(13)14/h5-8,11H,3-4H2,1-2H3,(H,13,14)/p-1/t11-/m0/s1

2.1.3 InChIKey

AXVMPIXXTHEJOH-NSHDSACASA-M

2.1.4 SMILES

CCC1=CC=C(C=C1)[C@H](CC)C(=O)[O-]

2.2 Molecular Formula

C12H15O2-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
191.25 g/mol
Property Name
XLogP3-AA
Property Value
3.8
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
191.107204717 g/mol
Property Name
Monoisotopic Mass
Property Value
191.107204717 g/mol
Property Name
Topological Polar Surface Area
Property Value
40.1 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
175
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