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CID 26595748

PubChem CID
26595748
Structure
CID 26595748_small.png
Molecular Formula
Status
Non-live
Molecular Weight
259.32 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 26595748.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,2R)-2-(3,4-dimethylbenzoyl)cyclohexane-1-carboxylate

2.1.2 InChI

InChI=1S/C16H20O3/c1-10-7-8-12(9-11(10)2)15(17)13-5-3-4-6-14(13)16(18)19/h7-9,13-14H,3-6H2,1-2H3,(H,18,19)/p-1/t13-,14+/m1/s1

2.1.3 InChIKey

UBXZSNPWWNXBLU-KGLIPLIRSA-M

2.1.4 SMILES

CC1=C(C=C(C=C1)C(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])C

2.2 Molecular Formula

C16H19O3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
259.32 g/mol
Property Name
XLogP3-AA
Property Value
4.1
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
2
Property Name
Exact Mass
Property Value
259.133419464 g/mol
Property Name
Monoisotopic Mass
Property Value
259.133419464 g/mol
Property Name
Topological Polar Surface Area
Property Value
57.2 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
344
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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