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CID 45283264

PubChem CID
45283264
Structure
CID 45283264_small.png
Molecular Formula
Status
Non-live
Molecular Weight
294.77 g/mol
Dates
  • Create:
    2010-05-13

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45283264.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-3-[2-chloro-6-(2-methylcyclohexyl)oxyphenyl]prop-2-enoic acid

2.1.2 InChI

InChI=1S/C16H19ClO3/c1-11-5-2-3-7-14(11)20-15-8-4-6-13(17)12(15)9-10-16(18)19/h4,6,8-11,14H,2-3,5,7H2,1H3,(H,18,19)/b10-9+

2.1.3 InChIKey

QYQHNVPCLCUVTG-MDZDMXLPSA-N

2.1.4 SMILES

CC1CCCCC1OC2=C(C(=CC=C2)Cl)/C=C/C(=O)O

2.2 Molecular Formula

C16H19ClO3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
294.77 g/mol
Property Name
XLogP3-AA
Property Value
4.7
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
4
Property Name
Exact Mass
Property Value
294.1022722 g/mol
Property Name
Monoisotopic Mass
Property Value
294.1022722 g/mol
Property Name
Topological Polar Surface Area
Property Value
46.5 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
356
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Property Name
Defined Bond Stereocenter Count
Property Value
1
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