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CID 39358100

PubChem CID
39358100
Structure
CID 39358100_small.png
Molecular Formula
Status
Non-live
Molecular Weight
255.29 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39358100.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[3-(3-methylphenyl)phenoxy]propanoate

2.1.2 InChI

InChI=1S/C16H16O3/c1-11-5-3-6-13(9-11)14-7-4-8-15(10-14)19-12(2)16(17)18/h3-10,12H,1-2H3,(H,17,18)/p-1/t12-/m0/s1

2.1.3 InChIKey

CTRQNHZJBUCIHI-LBPRGKRZSA-M

2.1.4 SMILES

CC1=CC(=CC=C1)C2=CC(=CC=C2)O[C@@H](C)C(=O)[O-]

2.2 Molecular Formula

C16H15O3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
255.29 g/mol
Property Name
XLogP3-AA
Property Value
4.5
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
255.102119336 g/mol
Property Name
Monoisotopic Mass
Property Value
255.102119336 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.4 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
297
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