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CID 42327454

PubChem CID
42327454
Structure
CID 42327454_small.png
Molecular Formula
Status
Non-live
Molecular Weight
207.25 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42327454.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[(4-methoxyphenyl)methyl]butanoate

2.1.2 InChI

InChI=1S/C12H16O3/c1-3-10(12(13)14)8-9-4-6-11(15-2)7-5-9/h4-7,10H,3,8H2,1-2H3,(H,13,14)/p-1/t10-/m0/s1

2.1.3 InChIKey

QUTIPRONARPHBI-JTQLQIEISA-M

2.1.4 SMILES

CC[C@@H](CC1=CC=C(C=C1)OC)C(=O)[O-]

2.2 Molecular Formula

C12H15O3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
207.25 g/mol
Property Name
XLogP3-AA
Property Value
3.2
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
207.102119336 g/mol
Property Name
Monoisotopic Mass
Property Value
207.102119336 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.4 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
190
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