CID 39356971
PubChem CID
39356971
Structure
Molecular Formula
Status
Non-live
Molecular Weight
253.31 g/mol
Dates
- Create:2009-05-29
Chemical Structure Depiction
3-[4-(3,4-dimethylphenyl)phenyl]propanoate
InChI=1S/C17H18O2/c1-12-3-7-16(11-13(12)2)15-8-4-14(5-9-15)6-10-17(18)19/h3-5,7-9,11H,6,10H2,1-2H3,(H,18,19)/p-1
MPTUPARAQBIZPO-UHFFFAOYSA-M
CC1=C(C=C(C=C1)C2=CC=C(C=C2)CCC(=O)[O-])C
C17H17O2-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
253.31 g/mol
Property Name
XLogP3-AA
Property Value
4.7
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
3
Property Name
Exact Mass
Property Value
253.122854781 g/mol
Property Name
Monoisotopic Mass
Property Value
253.122854781 g/mol
Property Name
Topological Polar Surface Area
Property Value
40.1 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
286
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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