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CID 39238024

PubChem CID
39238024
Structure
CID 39238024_small.png
Molecular Formula
Status
Non-live
Molecular Weight
188.26 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39238024.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-3-(4-ethylphenyl)cyclopentan-1-one

2.1.2 InChI

InChI=1S/C13H16O/c1-2-10-3-5-11(6-4-10)12-7-8-13(14)9-12/h3-6,12H,2,7-9H2,1H3/t12-/m0/s1

2.1.3 InChIKey

SCRFRIHOFUXEBN-LBPRGKRZSA-N

2.1.4 SMILES

CCC1=CC=C(C=C1)[C@H]2CCC(=O)C2

2.2 Molecular Formula

C13H16O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
188.26 g/mol
Property Name
XLogP3-AA
Property Value
2.6
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
188.120115130 g/mol
Property Name
Monoisotopic Mass
Property Value
188.120115130 g/mol
Property Name
Topological Polar Surface Area
Property Value
17.1 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
201
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