CID 40429184
PubChem CID
40429184
Structure
Molecular Formula
Status
Non-live
Molecular Weight
261.29 g/mol
Dates
- Create:2009-05-30
Chemical Structure Depiction
(1S,2R)-2-(3-methoxybenzoyl)cyclohexane-1-carboxylate
InChI=1S/C15H18O4/c1-19-11-6-4-5-10(9-11)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+/m1/s1
YARDQVUNMXKFIK-OLZOCXBDSA-M
COC1=CC=CC(=C1)C(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-]
C15H17O4-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
261.29 g/mol
Property Name
XLogP3-AA
Property Value
3.3
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
261.11268402 g/mol
Property Name
Monoisotopic Mass
Property Value
261.11268402 g/mol
Property Name
Topological Polar Surface Area
Property Value
66.4 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
334
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