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CID 39356971

PubChem CID
39356971
Structure
CID 39356971_small.png
Molecular Formula
Status
Non-live
Molecular Weight
253.31 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39356971.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[4-(3,4-dimethylphenyl)phenyl]propanoate

2.1.2 InChI

InChI=1S/C17H18O2/c1-12-3-7-16(11-13(12)2)15-8-4-14(5-9-15)6-10-17(18)19/h3-5,7-9,11H,6,10H2,1-2H3,(H,18,19)/p-1

2.1.3 InChIKey

MPTUPARAQBIZPO-UHFFFAOYSA-M

2.1.4 SMILES

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

2.2 Molecular Formula

C17H17O2-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
253.31 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
2
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
253.122854781 g/mol
Property Name
Monoisotopic Mass
Property Value
253.122854781 g/mol
Property Name
Topological Polar Surface Area
Property Value
40.1 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
286
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