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CID 39360673

PubChem CID
39360673
Structure
CID 39360673_small.png
Molecular Formula
Status
Non-live
Molecular Weight
259.32 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39360673.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-3-cyclopropyl-3-hydroxy-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate

2.1.2 InChI

InChI=1S/C16H20O3/c17-15(18)10-16(19,13-7-8-13)14-6-5-11-3-1-2-4-12(11)9-14/h5-6,9,13,19H,1-4,7-8,10H2,(H,17,18)/p-1/t16-/m0/s1

2.1.3 InChIKey

UQRUSJAMNZRLMB-INIZCTEOSA-M

2.1.4 SMILES

C1CCC2=C(C1)C=CC(=C2)[C@](CC(=O)[O-])(C3CC3)O

2.2 Molecular Formula

C16H19O3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
259.32 g/mol
Property Name
XLogP3-AA
Property Value
3.2
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
3
Property Name
Exact Mass
Property Value
259.133419464 g/mol
Property Name
Monoisotopic Mass
Property Value
259.133419464 g/mol
Property Name
Topological Polar Surface Area
Property Value
60.4 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
344
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