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CID 29930200

PubChem CID
29930200
Structure
CID 29930200_small.png
Molecular Formula
Status
Non-live
Molecular Weight
179.24 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29930200.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carboxylate

2.1.2 InChI

InChI=1S/C11H16O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h10H,1-7H2,(H,12,13)/p-1/t10-/m0/s1

2.1.3 InChIKey

FLDNUKAJQPKKMD-JTQLQIEISA-M

2.1.4 SMILES

Isomeric SMILES
C1CCC2=C(C1)CC[C@@H](C2)C(=O)[O-]

2.2 Molecular Formula

C11H15O2-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
179.24 g/mol
Property Name
XLogP3-AA
Property Value
2.4
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
0
Property Name
Exact Mass
Property Value
179.107204717 g/mol
Property Name
Monoisotopic Mass
Property Value
179.107204717 g/mol
Property Name
Topological Polar Surface Area
Property Value
40.1A^2
Property Name
Heavy Atom Count
Property Value
13
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
247
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