CID 42327454
PubChem CID
42327454
Structure
Molecular Formula
Status
Non-live
Molecular Weight
207.25 g/mol
Dates
- Create:2009-05-30
Chemical Structure Depiction
(2S)-2-[(4-methoxyphenyl)methyl]butanoate
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
QUTIPRONARPHBI-JTQLQIEISA-M
CC[C@@H](CC1=CC=C(C=C1)OC)C(=O)[O-]
C12H15O3-
Property Name
Property Value
Reference
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
Old substance
CONTENTS