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CID 57456940

PubChem CID
57456940
Structure
CID 57456940_small.png
Molecular Formula
Status
Non-live
Molecular Weight
113.18 g/mol
Dates
  • Create:
    2012-08-08

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 57456940.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C7H13O/c1-7(2)5-3-4-6-8-7/h3H,4-6H2,1-2H3

2.1.2 InChIKey

VVKNHNURQHBFRP-UHFFFAOYSA-N

2.1.3 SMILES

CC1(C[CH]CCO1)C

2.2 Molecular Formula

C7H13O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
113.18 g/mol
Property Name
XLogP3-AA
Property Value
1.5
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
0
Property Name
Exact Mass
Property Value
113.096640034 g/mol
Property Name
Monoisotopic Mass
Property Value
113.096640034 g/mol
Property Name
Topological Polar Surface Area
Property Value
9.2 A^2
Property Name
Heavy Atom Count
Property Value
8
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
76.5
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
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS