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CID 40429186

PubChem CID
40429186
Structure
CID 40429186_small.png
Molecular Formula
Status
Non-live
Molecular Weight
245.29 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40429186.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,2R)-2-(3-methylbenzoyl)cyclohexane-1-carboxylate

2.1.2 InChI

InChI=1S/C15H18O3/c1-10-5-4-6-11(9-10)14(16)12-7-2-3-8-13(12)15(17)18/h4-6,9,12-13H,2-3,7-8H2,1H3,(H,17,18)/p-1/t12-,13+/m1/s1

2.1.3 InChIKey

QSSIEUMRWFFUAB-OLZOCXBDSA-M

2.1.4 SMILES

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

2.2 Molecular Formula

C15H17O3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
245.29 g/mol
Property Name
XLogP3-AA
Property Value
3.7
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
2
Property Name
Exact Mass
Property Value
245.117769400 g/mol
Property Name
Monoisotopic Mass
Property Value
245.117769400 g/mol
Property Name
Topological Polar Surface Area
Property Value
57.2 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
318
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