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CID 39356970

PubChem CID
39356970
Structure
CID 39356970_small.png
Molecular Formula
Status
Non-live
Molecular Weight
254.32 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39356970.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-1-(3,5-dimethoxyphenoxy)-4-methylpentan-3-ol

2.1.2 InChI

InChI=1S/C14H22O4/c1-10(2)14(15)5-6-18-13-8-11(16-3)7-12(9-13)17-4/h7-10,14-15H,5-6H2,1-4H3/t14-/m0/s1

2.1.3 InChIKey

TVMQRISMOJEZBL-AWEZNQCLSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C14H22O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
254.32 g/mol
Property Name
XLogP3-AA
Property Value
2.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
254.15180918 g/mol
Property Name
Monoisotopic Mass
Property Value
254.15180918 g/mol
Property Name
Topological Polar Surface Area
Property Value
47.9 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
208
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