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CID 33819415

PubChem CID
33819415
Structure
CID 33819415_small.png
Molecular Formula
Status
Non-live
Molecular Weight
285.31 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 33819415.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-(4-methoxyphenyl)phenoxy]-2-methylpropanoate

2.1.2 InChI

InChI=1S/C17H18O4/c1-17(2,16(18)19)21-15-10-6-13(7-11-15)12-4-8-14(20-3)9-5-12/h4-11H,1-3H3,(H,18,19)/p-1

2.1.3 InChIKey

RSWFYCYTFRXEQB-UHFFFAOYSA-M

2.1.4 SMILES

CC(C)(C(=O)[O-])OC1=CC=C(C=C1)C2=CC=C(C=C2)OC

2.2 Molecular Formula

C17H17O4-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
285.31 g/mol
Property Name
XLogP3-AA
Property Value
4.3
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
4
Property Name
Exact Mass
Property Value
285.11268402 g/mol
Property Name
Monoisotopic Mass
Property Value
285.11268402 g/mol
Property Name
Topological Polar Surface Area
Property Value
58.6 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
331
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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