CID 40429192
PubChem CID
40429192
Structure
Molecular Formula
Status
Non-live
Molecular Weight
245.29 g/mol
Dates
- Create:2009-05-30
Chemical Structure Depiction
(1S,2S)-2-(3-methylbenzoyl)cyclohexane-1-carboxylate
InChI=1S/C15H18O3/c1-10-5-4-6-11(9-10)14(16)12-7-2-3-8-13(12)15(17)18/h4-6,9,12-13H,2-3,7-8H2,1H3,(H,17,18)/p-1/t12-,13-/m0/s1
QSSIEUMRWFFUAB-STQMWFEESA-M
CC1=CC(=CC=C1)C(=O)[C@H]2CCCC[C@@H]2C(=O)[O-]
C15H17O3-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
245.29 g/mol
Property Name
XLogP3-AA
Property Value
3.7
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
2
Property Name
Exact Mass
Property Value
245.117769400 g/mol
Property Name
Monoisotopic Mass
Property Value
245.117769400 g/mol
Property Name
Topological Polar Surface Area
Property Value
57.2 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
318
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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