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CID 39369419

PubChem CID
39369419
Structure
CID 39369419_small.png
Molecular Formula
Status
Non-live
Molecular Weight
269.31 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39369419.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C17H18O3/c1-12-7-4-5-10-15(12)13-8-6-9-14(11-13)20-17(2,3)16(18)19/h4-11H,1-3H3,(H,18,19)/p-1

2.1.3 InChIKey

CQUDJECYYWHASX-UHFFFAOYSA-M

2.1.4 SMILES

CC1=CC=CC=C1C2=CC(=CC=C2)OC(C)(C)C(=O)[O-]

2.2 Molecular Formula

C17H17O3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
269.31 g/mol
Property Name
XLogP3-AA
Property Value
4.7
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
269.117769400 g/mol
Property Name
Monoisotopic Mass
Property Value
269.117769400 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.4 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
332
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