An official website of the United States government

Zinc, bis[2,2-dimethyl-3cis-[2,2-dimethyl-3cis-(t-butyl)-cyclopropyl]-cyclopropyl]-

PubChem CID
546441
Structure
Zinc, bis[2,2-dimethyl-3cis-[2,2-dimethyl-3cis-(t-butyl)-cyclopropyl]-cyclopropyl]-_small.png
Zinc, bis[2,2-dimethyl-3cis-[2,2-dimethyl-3cis-(t-butyl)-cyclopropyl]-cyclopropyl]-_3D_Structure.png
Molecular Formula
Synonyms
  • VOMAAHPMHHJTFX-UHFFFAOYSA-N
  • Zinc, bis[2,2-dimethyl-3cis-[2,2-dimethyl-3cis-(t-butyl)-cyclopropyl]-cyclopropyl]-
Molecular Weight
452.1 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
Zinc, bis[2,2-dimethyl-3cis-[2,2-dimethyl-3cis-(t-butyl)-cyclopropyl]-cyclopropyl]-.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

zinc;2-tert-butyl-3-(2,2-dimethylcyclopropyl)-1,1-dimethylcyclopropane
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/2C14H25.Zn/c2*1-12(2,3)11-10(14(11,6)7)9-8-13(9,4)5;/h2*8-11H,1-7H3;/q2*-1;+2
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

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

2.1.4 SMILES

CC1([CH-]C1C2C(C2(C)C)C(C)(C)C)C.CC1([CH-]C1C2C(C2(C)C)C(C)(C)C)C.[Zn+2]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C28H50Zn
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
452.1 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
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
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
450.320393 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
450.320393 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
29
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
566
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
6
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
3
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
63812
Library
Main library
Total Peaks
116
m/z Top Peak
57
m/z 2nd Highest
137
m/z 3rd Highest
257
Thumbnail
Thumbnail

6 Information Sources

  1. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    Zinc, bis[2,2-dimethyl-3cis-[2,2-dimethyl-3cis-(t-butyl)-cyclopropyl]-cyclopropyl]-
    http://www.nist.gov/srd/nist1a.cfm
  2. PubChem
CONTENTS