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Cyclooctane, cyclohexyl-

PubChem CID
543869
Structure
Cyclooctane, cyclohexyl-_small.png
Cyclooctane, cyclohexyl-_3D_Structure.png
Molecular Formula
Synonyms
  • Cyclohexylcyclooctane #
  • Cyclooctane, cyclohexyl-
  • Cambridge id 5730952
  • Cambridge id 7120498
  • VSXYVSDXGUYBDD-UHFFFAOYSA-N
Molecular Weight
194.36 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Cyclooctane, cyclohexyl-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

cyclohexylcyclooctane
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C14H26/c1-2-5-9-13(10-6-3-1)14-11-7-4-8-12-14/h13-14H,1-12H2
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

VSXYVSDXGUYBDD-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C1CCCC(CCC1)C2CCCCC2
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C14H26
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
194.36 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
6.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
194.203450829 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
194.203450829 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
0 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
136
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 3
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NIST Number
150133
Library
Main library
Total Peaks
76
m/z Top Peak
55
m/z 2nd Highest
69
m/z 3rd Highest
111
Thumbnail
Thumbnail
2 of 3
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Instrument Name
CH7
Source of Spectrum
Chemical Concepts, A Wiley Division, Weinheim, Germany
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 Chemical Co-Occurrences in Patents

6.3 Chemical-Disease Co-Occurrences in Patents

6.4 Chemical-Gene Co-Occurrences in Patents

7 Biological Test Results

7.1 BioAssay Results

8 Information Sources

CONTENTS