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CID 39384410

PubChem CID
39384410
Structure
CID 39384410_small.png
Molecular Formula
Status
Non-live
Molecular Weight
283.3 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39384410.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[3-(4-tert-butylphenyl)phenoxy]acetate

2.1.2 InChI

InChI=1S/C18H20O3/c1-18(2,3)15-9-7-13(8-10-15)14-5-4-6-16(11-14)21-12-17(19)20/h4-11H,12H2,1-3H3,(H,19,20)/p-1

2.1.3 InChIKey

ZDMFKBFVFCHYMJ-UHFFFAOYSA-M

2.1.4 SMILES

CC(C)(C)C1=CC=C(C=C1)C2=CC(=CC=C2)OCC(=O)[O-]

2.2 Molecular Formula

C18H19O3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
283.3 g/mol
Property Name
XLogP3
Property Value
5.5
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
4
Property Name
Exact Mass
Property Value
283.133419464 g/mol
Property Name
Monoisotopic Mass
Property Value
283.133419464 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.4 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