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CID 28744617

PubChem CID
28744617
Structure
CID 28744617_small.png
Molecular Formula
Status
Non-live
Molecular Weight
206.28 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28744617.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[4-[(2S)-butan-2-yl]oxyphenyl]propan-1-one

2.1.2 InChI

InChI=1S/C13H18O2/c1-4-10(3)15-12-8-6-11(7-9-12)13(14)5-2/h6-10H,4-5H2,1-3H3/t10-/m0/s1

2.1.3 InChIKey

IPHBRKZDSQUNFA-JTQLQIEISA-N

2.1.4 SMILES

CC[C@H](C)OC1=CC=C(C=C1)C(=O)CC

2.2 Molecular Formula

C13H18O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
206.28 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
206.130679813 g/mol
Property Name
Monoisotopic Mass
Property Value
206.130679813 g/mol
Property Name
Topological Polar Surface Area
Property Value
26.3 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
193
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