CID 28292785
PubChem CID
28292785
Structure
Molecular Formula
Status
Non-live
Molecular Weight
191.25 g/mol
Dates
- Create:2009-05-28
Chemical Structure Depiction
(2S)-2-(4-ethylphenyl)butanoate
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
AXVMPIXXTHEJOH-NSHDSACASA-M
CCC1=CC=C(C=C1)[C@H](CC)C(=O)[O-]
C12H15O2-
Property Name
Property Value
Reference
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
Old substance
CONTENTS