An official website of the United States government

CID 38988880

PubChem CID
38988880
Structure
CID 38988880_small.png
Molecular Formula
Status
Non-live
Molecular Weight
169.24 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 38988880.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-cyclohexylbutanoate

2.1.2 InChI

InChI=1S/C10H18O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h8-9H,2-7H2,1H3,(H,11,12)/p-1/t9-/m0/s1

2.1.3 InChIKey

RPXFDOOFVNTCQA-VIFPVBQESA-M

2.1.4 SMILES

CC[C@@H](C1CCCCC1)C(=O)[O-]

2.2 Molecular Formula

C10H17O2-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
169.24 g/mol
Property Name
XLogP3-AA
Property Value
4
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
169.122854781 g/mol
Property Name
Monoisotopic Mass
Property Value
169.122854781 g/mol
Property Name
Topological Polar Surface Area
Property Value
40.1 A^2
Property Name
Heavy Atom Count
Property Value
12
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
142
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