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CID 53411059

PubChem CID
53411059
Structure
CID 53411059_small.png
Molecular Formula
Status
Non-live
Molecular Weight
189.27 g/mol
Dates
  • Create:
    2011-10-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 53411059.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-ethylhexan-1-ol;acetate

2.1.2 InChI

InChI=1S/C8H18O.C2H4O2/c1-3-5-6-8(4-2)7-9;1-2(3)4/h8-9H,3-7H2,1-2H3;1H3,(H,3,4)/p-1

2.1.3 InChIKey

BHBRSSXMJLCZEX-UHFFFAOYSA-M

2.1.4 SMILES

CCCCC(CC)CO.CC(=O)[O-]

2.2 Molecular Formula

C10H21O3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
189.27 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
189.14906953 g/mol
Property Name
Monoisotopic Mass
Property Value
189.14906953 g/mol
Property Name
Topological Polar Surface Area
Property Value
60.4 A^2
Property Name
Heavy Atom Count
Property Value
13
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
78
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS