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CID 39355813

PubChem CID
39355813
Structure
CID 39355813_small.png
Molecular Formula
Status
Non-live
Molecular Weight
252.31 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39355813.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S)-3-(1,3-dioxolan-2-yl)-1-(2-ethoxyphenyl)propan-1-ol

2.1.2 InChI

InChI=1S/C14H20O4/c1-2-16-13-6-4-3-5-11(13)12(15)7-8-14-17-9-10-18-14/h3-6,12,14-15H,2,7-10H2,1H3/t12-/m0/s1

2.1.3 InChIKey

PPWYZYSNGWMJTF-LBPRGKRZSA-N

2.1.4 SMILES

CCOC1=CC=CC=C1[C@H](CCC2OCCO2)O

2.2 Molecular Formula

C14H20O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
252.31 g/mol
Property Name
XLogP3-AA
Property Value
1.8
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
6
Property Name
Exact Mass
Property Value
252.13615911 g/mol
Property Name
Monoisotopic Mass
Property Value
252.13615911 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
228
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