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Epoxycyclohexylisobutyl

PubChem CID
131700170
Structure
Epoxycyclohexylisobutyl_small.png
Molecular Formula
Synonyms
  • Epoxycyclohexylisobutyl
  • 1-(2-(3,4-Epoxycyclohexyl)Ethyl-3,5,7,9,11 -Isobutylpentacyclo-(9.5.)Ctasiloxan
Molecular Weight
957.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2017-10-28
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Epoxycyclohexylisobutyl.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,3,5,7,9,11,13-heptakis(2-methylpropyl)-15-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethoxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C36H76O14Si8/c1-27(2)20-51-39-52(21-28(3)4)42-55(24-31(9)10)44-53(40-51,22-29(5)6)46-57(26-33(13)14)47-54(41-51,23-30(7)8)45-56(43-52,25-32(11)12)49-58(48-55,50-57)37-18-17-34-15-16-35-36(19-34)38-35/h27-36H,15-26H2,1-14H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

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

2.1.4 SMILES

CC(C)C[Si]12O[Si]3(O[Si]4(O[Si](O1)(O[Si]5(O[Si](O2)(O[Si](O3)(O[Si](O4)(O5)OCCC6CCC7C(C6)O7)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C36H76O14Si8
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
957.7 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
14
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
18
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
956.33891937 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
956.33891937 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
133Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
58
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1290
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
3
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)

5 Chemical Vendors

6 Information Sources

CONTENTS