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CID 70127168

PubChem CID
70127168
Structure
CID 70127168_small.png
Molecular Formula
Status
Non-live
Molecular Weight
490.1 g/mol
Dates
  • Create:
    2012-12-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 70127168.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-chloroaniline;ethyl butanoate;2-ethylhexan-1-ol;hexanoic acid

2.1.2 InChI

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)

2.1.3 InChIKey

MNJSNGLRASPFPV-UHFFFAOYSA-N

2.1.4 SMILES

CCCCCC(=O)O.CCCCC(CC)CO.CCCC(=O)OCC.C1=CC(=CC(=C1)Cl)N

2.2 Molecular Formula

C26H48ClNO5

3 Chemical and Physical Properties

3.1 Computed Properties

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

5 Information Sources

CONTENTS