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CID 19805089

PubChem CID
19805089
Structure
CID 19805089_small.png
Molecular Formula
Status
Non-live
Molecular Weight
341.4 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 19805089.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

cyclopropane;2-methylprop-2-enoate;propane

2.1.2 InChI

InChI=1S/3C4H6O2.C3H6.C3H8/c3*1-3(2)4(5)6;1-2-3-1;1-3-2/h3*1H2,2H3,(H,5,6);1-3H2;3H2,1-2H3/p-3

2.1.3 InChIKey

KQBDVDKQJGOEJH-UHFFFAOYSA-K

2.1.4 SMILES

CCC.CC(=C)C(=O)[O-].CC(=C)C(=O)[O-].CC(=C)C(=O)[O-].C1CC1

2.2 Molecular Formula

C18H29O6-3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
341.4 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
0
Property Name
Exact Mass
Property Value
341.19641364 g/mol
Property Name
Monoisotopic Mass
Property Value
341.19641364 g/mol
Property Name
Topological Polar Surface Area
Property Value
120A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
-3
Property Name
Complexity
Property Value
82.8
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
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
5
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS