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CID 28994302

PubChem CID
28994302
Structure
CID 28994302_small.png
Molecular Formula
Status
Non-live
Molecular Weight
202.29 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28994302.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-[(2S)-octan-2-yl]oxyacetate

2.1.2 InChI

InChI=1S/C11H22O3/c1-4-5-6-7-8-10(2)14-9-11(12)13-3/h10H,4-9H2,1-3H3/t10-/m0/s1

2.1.3 InChIKey

UCBOPQUNHKALKN-JTQLQIEISA-N

2.1.4 SMILES

CCCCCC[C@H](C)OCC(=O)OC

2.2 Molecular Formula

C11H22O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
202.29 g/mol
Property Name
XLogP3-AA
Property Value
3.3
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
202.15689456 g/mol
Property Name
Monoisotopic Mass
Property Value
202.15689456 g/mol
Property Name
Topological Polar Surface Area
Property Value
35.5 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
145
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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