An official website of the United States government

CID 18370010

PubChem CID
18370010
Structure
CID 18370010_small.png
Molecular Formula
Status
Non-live
Molecular Weight
143.25 g/mol
Dates
  • Create:
    2007-12-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 18370010.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methyloctan-1-olate

2.1.2 InChI

InChI=1S/C9H19O/c1-3-4-5-6-7-9(2)8-10/h9H,3-8H2,1-2H3/q-1

2.1.3 InChIKey

IODHXQPISXRSCR-UHFFFAOYSA-N

2.1.4 SMILES

CCCCCCC(C)C[O-]

2.2 Molecular Formula

C9H19O-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
143.25 g/mol
Property Name
XLogP3-AA
Property Value
4.5
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
6
Property Name
Exact Mass
Property Value
143.143590225 g/mol
Property Name
Monoisotopic Mass
Property Value
143.143590225 g/mol
Property Name
Topological Polar Surface Area
Property Value
23.1 A^2
Property Name
Heavy Atom Count
Property Value
10
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
61.7
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
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS