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CID 39240802

PubChem CID
39240802
Structure
CID 39240802_small.png
Molecular Formula
Status
Non-live
Molecular Weight
204.31 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39240802.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(S)-cyclopentyl-(2,5-dimethylphenyl)methanol

2.1.2 InChI

InChI=1S/C14H20O/c1-10-7-8-11(2)13(9-10)14(15)12-5-3-4-6-12/h7-9,12,14-15H,3-6H2,1-2H3/t14-/m0/s1

2.1.3 InChIKey

VKGVTAZFZHYADK-AWEZNQCLSA-N

2.1.4 SMILES

CC1=CC(=C(C=C1)C)[C@H](C2CCCC2)O

2.2 Molecular Formula

C14H20O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
204.31 g/mol
Property Name
XLogP3-AA
Property Value
3.6
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
204.151415257 g/mol
Property Name
Monoisotopic Mass
Property Value
204.151415257 g/mol
Property Name
Topological Polar Surface Area
Property Value
20.2 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
196
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