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CID 39362200

PubChem CID
39362200
Structure
CID 39362200_small.png
Molecular Formula
Status
Non-live
Molecular Weight
261.34 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39362200.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R)-3-hydroxy-4-methyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)pentanoate

2.1.2 InChI

InChI=1S/C16H22O3/c1-11(2)16(19,10-15(17)18)14-8-7-12-5-3-4-6-13(12)9-14/h7-9,11,19H,3-6,10H2,1-2H3,(H,17,18)/p-1/t16-/m1/s1

2.1.3 InChIKey

YEFGFBMRHDGZKD-MRXNPFEDSA-M

2.1.4 SMILES

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

2.2 Molecular Formula

C16H21O3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
261.34 g/mol
Property Name
XLogP3-AA
Property Value
3.7
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
3
Property Name
Exact Mass
Property Value
261.14906953 g/mol
Property Name
Monoisotopic Mass
Property Value
261.14906953 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
320
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