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CID 40573646

PubChem CID
40573646
Structure
CID 40573646_small.png
Molecular Formula
Status
Non-live
Molecular Weight
250.33 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40573646.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-[(4-hexoxyphenoxy)methyl]oxirane

2.1.2 InChI

InChI=1S/C15H22O3/c1-2-3-4-5-10-16-13-6-8-14(9-7-13)17-11-15-12-18-15/h6-9,15H,2-5,10-12H2,1H3/t15-/m0/s1

2.1.3 InChIKey

BYHYWOKQTSGLOK-HNNXBMFYSA-N

2.1.4 SMILES

CCCCCCOC1=CC=C(C=C1)OC[C@H]2CO2

2.2 Molecular Formula

C15H22O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
250.33 g/mol
Property Name
XLogP3-AA
Property Value
3.9
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
250.15689456 g/mol
Property Name
Monoisotopic Mass
Property Value
250.15689456 g/mol
Property Name
Topological Polar Surface Area
Property Value
31 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
212
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