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CID 22766422

PubChem CID
22766422
Structure
CID 22766422_small.png
Molecular Formula
Status
Non-live
Molecular Weight
216.32 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 22766422.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-ethylhexan-1-ol;oxolan-2-one

2.1.2 InChI

InChI=1S/C8H18O.C4H6O2/c1-3-5-6-8(4-2)7-9;5-4-2-1-3-6-4/h8-9H,3-7H2,1-2H3;1-3H2

2.1.3 InChIKey

IKVOMHQGLNEKFG-UHFFFAOYSA-N

2.1.4 SMILES

CCCCC(CC)CO.C1CC(=O)OC1

2.2 Molecular Formula

C12H24O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
216.32 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
216.17254462 g/mol
Property Name
Monoisotopic Mass
Property Value
216.17254462 g/mol
Property Name
Topological Polar Surface Area
Property Value
46.5 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
120
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