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CID 39243906

PubChem CID
39243906
Structure
CID 39243906_small.png
Molecular Formula
Status
Non-live
Molecular Weight
218.33 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39243906.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(R)-cyclohexyl-(2,5-dimethylphenyl)methanol

2.1.2 InChI

InChI=1S/C15H22O/c1-11-8-9-12(2)14(10-11)15(16)13-6-4-3-5-7-13/h8-10,13,15-16H,3-7H2,1-2H3/t15-/m1/s1

2.1.3 InChIKey

HGYAJUKCIHJWQO-OAHLLOKOSA-N

2.1.4 SMILES

CC1=CC(=C(C=C1)C)[C@@H](C2CCCCC2)O

2.2 Molecular Formula

C15H22O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
218.33 g/mol
Property Name
XLogP3-AA
Property Value
4.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
218.167065321 g/mol
Property Name
Monoisotopic Mass
Property Value
218.167065321 g/mol
Property Name
Topological Polar Surface Area
Property Value
20.2 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
207
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