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Meso-4,5-dicyclohexyl-2,2,7,7-tetramethyloctane

PubChem CID
597101
Structure
Meso-4,5-dicyclohexyl-2,2,7,7-tetramethyloctane_small.png
Meso-4,5-dicyclohexyl-2,2,7,7-tetramethyloctane_3D_Structure.png
Molecular Formula
Synonyms
  • Meso-4,5-dicyclohexyl-2,2,7,7-tetramethyloctane
  • IAJHOBWLPNOUQG-UHFFFAOYSA-N
  • (2-Cyclohexyl-4,4-dimethyl-1-neopentylpentyl)cyclohexane #
Molecular Weight
334.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Meso-4,5-dicyclohexyl-2,2,7,7-tetramethyloctane.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5-cyclohexyl-2,2,7,7-tetramethyloctan-4-yl)cyclohexane
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C24H46/c1-23(2,3)17-21(19-13-9-7-10-14-19)22(18-24(4,5)6)20-15-11-8-12-16-20/h19-22H,7-18H2,1-6H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

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

2.1.4 SMILES

CC(C)(C)CC(C1CCCCC1)C(CC(C)(C)C)C2CCCCC2
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C24H46
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
334.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
10.8
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
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
334.359951467 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
334.359951467 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
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
305
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
2
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

NIST Number
77959
Library
Main library
Total Peaks
26
m/z Top Peak
166
m/z 2nd Highest
57
m/z 3rd Highest
97
Thumbnail
Thumbnail

6 Information Sources

CONTENTS