CID 70127168
PubChem CID
70127168
Structure
Molecular Formula
Status
Non-live
Molecular Weight
490.1 g/mol
Dates
- Create:2012-12-01
Chemical Structure Depiction
3-chloroaniline;ethyl butanoate;2-ethylhexan-1-ol;hexanoic acid
InChI=1S/C8H18O.C6H6ClN.2C6H12O2/c1-3-5-6-8(4-2)7-9;7-5-2-1-3-6(8)4-5;1-3-5-6(7)8-4-2;1-2-3-4-5-6(7)8/h8-9H,3-7H2,1-2H3;1-4H,8H2;3-5H2,1-2H3;2-5H2,1H3,(H,7,8)
MNJSNGLRASPFPV-UHFFFAOYSA-N
CCCCCC(=O)O.CCCCC(CC)CO.CCCC(=O)OCC.C1=CC(=CC(=C1)Cl)N
C26H48ClNO5
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
490.1 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
13
Property Name
Exact Mass
Property Value
489.3221013 g/mol
Property Name
Monoisotopic Mass
Property Value
489.3221013 g/mol
Property Name
Topological Polar Surface Area
Property Value
110 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
265
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
1
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
4
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
Old substance
CONTENTS