An official website of the United States government

CID 39350764

PubChem CID
39350764
Structure
CID 39350764_small.png
Molecular Formula
Status
Non-live
Molecular Weight
247.31 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39350764.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R)-3-hydroxy-3-(5,6,7,8-tetrahydronaphthalen-2-yl)pentanoate

2.1.2 InChI

InChI=1S/C15H20O3/c1-2-15(18,10-14(16)17)13-8-7-11-5-3-4-6-12(11)9-13/h7-9,18H,2-6,10H2,1H3,(H,16,17)/p-1/t15-/m1/s1

2.1.3 InChIKey

UFOPLPYUVLBQDO-OAHLLOKOSA-M

2.1.4 SMILES

CC[C@@](CC(=O)[O-])(C1=CC2=C(CCCC2)C=C1)O

2.2 Molecular Formula

C15H19O3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
247.31 g/mol
Property Name
XLogP3-AA
Property Value
3.3
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
247.133419464 g/mol
Property Name
Monoisotopic Mass
Property Value
247.133419464 g/mol
Property Name
Topological Polar Surface Area
Property Value
60.4 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
297
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