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CID 39378807

PubChem CID
39378807
Structure
CID 39378807_small.png
Molecular Formula
Status
Non-live
Molecular Weight
278.4 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39378807.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R)-1-cyclohexyl-3-(4-ethoxyphenoxy)propan-1-ol

2.1.2 InChI

InChI=1S/C17H26O3/c1-2-19-15-8-10-16(11-9-15)20-13-12-17(18)14-6-4-3-5-7-14/h8-11,14,17-18H,2-7,12-13H2,1H3/t17-/m1/s1

2.1.3 InChIKey

URLDFSWSLNRLOJ-QGZVFWFLSA-N

2.1.4 SMILES

CCOC1=CC=C(C=C1)OCC[C@H](C2CCCCC2)O

2.2 Molecular Formula

C17H26O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
278.4 g/mol
Property Name
XLogP3-AA
Property Value
4.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
278.18819469 g/mol
Property Name
Monoisotopic Mass
Property Value
278.18819469 g/mol
Property Name
Topological Polar Surface Area
Property Value
38.7 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
243
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