An official website of the United States government

CID 40429184

PubChem CID
40429184
Structure
CID 40429184_small.png
Molecular Formula
Status
Non-live
Molecular Weight
261.29 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40429184.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C15H18O4/c1-19-11-6-4-5-10(9-11)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

YARDQVUNMXKFIK-OLZOCXBDSA-M

2.1.4 SMILES

COC1=CC=CC(=C1)C(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-]

2.2 Molecular Formula

C15H17O4-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
261.29 g/mol
Property Name
XLogP3-AA
Property Value
3.3
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
261.11268402 g/mol
Property Name
Monoisotopic Mass
Property Value
261.11268402 g/mol
Property Name
Topological Polar Surface Area
Property Value
66.4 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
334
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