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CID 7107329

PubChem CID
7107329
Structure
CID 7107329_small.png
Molecular Formula
Status
Non-live
Molecular Weight
238.32 g/mol
Dates
  • Create:
    2006-07-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 7107329.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,3S,5R,6S)-6-tert-butyl-9-oxobicyclo[3.3.1]nonane-3-carboxylic acid

2.1.2 InChI

InChI=1S/C14H22O3/c1-14(2,3)11-5-4-8-6-9(13(16)17)7-10(11)12(8)15/h8-11H,4-7H2,1-3H3,(H,16,17)/t8-,9-,10+,11-/m0/s1

2.1.3 InChIKey

SEDAVTGBHBBTDC-MMWGEVLESA-N

2.1.4 SMILES

CC(C)(C)[C@H]1CC[C@H]2C[C@@H](C[C@H]1C2=O)C(=O)O

2.2 Molecular Formula

C14H22O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
238.32 g/mol
Property Name
XLogP3-AA
Property Value
2.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
238.15689456 g/mol
Property Name
Monoisotopic Mass
Property Value
238.15689456 g/mol
Property Name
Topological Polar Surface Area
Property Value
54.4 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
340
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
4
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

4 Information Sources

CONTENTS