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CID 53401681

PubChem CID
53401681
Structure
CID 53401681_small.png
Molecular Formula
Status
Non-live
Molecular Weight
296.4 g/mol
Dates
  • Create:
    2011-10-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 53401681.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[3-(4-tert-butylphenoxy)phenyl]prop-2-enoic acid

2.1.2 InChI

InChI=1S/C19H20O3/c1-19(2,3)15-8-10-16(11-9-15)22-17-6-4-5-14(13-17)7-12-18(20)21/h4-13H,1-3H3,(H,20,21)

2.1.3 InChIKey

ZWRWZOMITNCDNF-UHFFFAOYSA-N

2.1.4 SMILES

Isomeric SMILES
CC(C)(C)C1=CC=C(C=C1)OC2=CC=CC(=C2)C=CC(=O)O

2.2 Molecular Formula

C19H20O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
296.4 g/mol
Property Name
XLogP3-AA
Property Value
5.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
296.14124450 g/mol
Property Name
Monoisotopic Mass
Property Value
296.14124450 g/mol
Property Name
Topological Polar Surface Area
Property Value
46.5A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
386
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
1
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS