CID 28744617
PubChem CID
28744617
Structure
Molecular Formula
Status
Non-live
Molecular Weight
206.28 g/mol
Dates
- Create:2009-05-28
Chemical Structure Depiction
1-[4-[(2S)-butan-2-yl]oxyphenyl]propan-1-one
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
IPHBRKZDSQUNFA-JTQLQIEISA-N
CC[C@H](C)OC1=CC=C(C=C1)C(=O)CC
C13H18O2
Property Name
Property Value
Reference
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
Old substance
CONTENTS