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CID 40529683

PubChem CID
40529683
Structure
CID 40529683_small.png
Molecular Formula
Status
Non-live
Molecular Weight
218.29 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40529683.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-(4-methoxyphenyl)cycloheptan-1-one

2.1.2 InChI

InChI=1S/C14H18O2/c1-16-12-9-7-11(8-10-12)13-5-3-2-4-6-14(13)15/h7-10,13H,2-6H2,1H3/t13-/m1/s1

2.1.3 InChIKey

GANVBLBUTSMECS-CYBMUJFWSA-N

2.1.4 SMILES

COC1=CC=C(C=C1)[C@H]2CCCCCC2=O

2.2 Molecular Formula

C14H18O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
218.29 g/mol
Property Name
XLogP3-AA
Property Value
3.1
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
2
Property Name
Exact Mass
Property Value
218.130679813 g/mol
Property Name
Monoisotopic Mass
Property Value
218.130679813 g/mol
Property Name
Topological Polar Surface Area
Property Value
26.3 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
229
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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