tert-butylcyclohexane;4-tert-butyloxane;4,4-dimethylpentanenitrile;methane

C28H59NO — CID 157213296

IUPACtert-butylcyclohexane;4-tert-butyloxane;4,4-dimethylpentanenitrile;methane
SMILESC.C.CC(C)(C)C1CCCCC1.CC(C)(C)C1CCOCC1.CC(C)(C)CCC#N
InChIInChI=1S/C10H20.C9H18O.C7H13N.2CH4/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;1-7(2,3)5-4-6-8;;/h9H,4-8H2,1-3H3;8H,4-7H2,1-3H3;4-5H2,1-3H3;2*1H4
InChIKeyASDCCEKXMVBJAV-UHFFFAOYSA-N
MW425.79 g/mol
LogP9.68
Rot. Bonds1

About tert-butylcyclohexane;4-tert-butyloxane;4,4-dimethylpentanenitrile;methane

tert-butylcyclohexane;4-tert-butyloxane;4,4-dimethylpentanenitrile;methane (PubChem CID 157213296) has the molecular formula C28H59NO and a molecular weight of 425.79 g/mol. Its IUPAC name is tert-butylcyclohexane;4-tert-butyloxane;4,4-dimethylpentanenitrile;methane.

Molecular Properties

Compound Nametert-butylcyclohexane;4-tert-butyloxane;4,4-dimethylpentanenitrile;methane
PubChem CID157213296
Molecular FormulaC28H59NO
Molecular Weight425.79 g/mol
Exact Mass425.46
IUPAC Nametert-butylcyclohexane;4-tert-butyloxane;4,4-dimethylpentanenitrile;methane
SMILESC.C.CC(C)(C)C1CCCCC1.CC(C)(C)C1CCOCC1.CC(C)(C)CCC#N
InChIInChI=1S/C10H20.C9H18O.C7H13N.2CH4/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;1-7(2,3)5-4-6-8;;/h9H,4-8H2,1-3H3;8H,4-7H2,1-3H3;4-5H2,1-3H3;2*1H4
InChIKeyASDCCEKXMVBJAV-UHFFFAOYSA-N
XLogP9.68
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.79
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-dimethylpentanenitrile
CID 12656145
1-cyclohexyl-1-(oxan-4-yl)ethanol
CID 114794901
4,4-dimethylpentanenitrile;2,2-dimethylpropane
CID 165090579
tert-butylcyclopentadecane
CID 164774831
4,4-dimethyl-5-(oxan-4-ylamino)pentanenitrile
CID 115652659
4-tert-butyloxane;4-tert-butyloxepane;3-tert-butyloxetane;3-tert-butyloxolane;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane
CID 158021151
tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;tert-butylcyclopropane;ethane;methane
CID 160918064
tert-butylcyclobutane;tert-butylcyclohexane;ethane
CID 167597631
tert-butylcyclohexane;3-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;2-(2,2-dimethylpropyl)-1,4-dioxane;methane
CID 158307014
tert-butylcyclopentane;tert-butylcyclopropane
CID 160905619
2-methyl-2-(oxan-4-yl)butanenitrile
CID 90137842
tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopropane;3-tert-butyloxane;3-tert-butyloxolane;2,2-dimethylpropylcyclopropane;3-(2,2-dimethylpropyl)oxetane
CID 162060129

Frequently Asked Questions

What is the IUPAC name of tert-butylcyclohexane;4-tert-butyloxane;4,4-dimethylpentanenitrile;methane?
The IUPAC name of tert-butylcyclohexane;4-tert-butyloxane;4,4-dimethylpentanenitrile;methane (CID 157213296) is tert-butylcyclohexane;4-tert-butyloxane;4,4-dimethylpentanenitrile;methane.
What is the SMILES notation for tert-butylcyclohexane;4-tert-butyloxane;4,4-dimethylpentanenitrile;methane?
The canonical SMILES for tert-butylcyclohexane;4-tert-butyloxane;4,4-dimethylpentanenitrile;methane is C.C.CC(C)(C)C1CCCCC1.CC(C)(C)C1CCOCC1.CC(C)(C)CCC#N.
What is the InChIKey of tert-butylcyclohexane;4-tert-butyloxane;4,4-dimethylpentanenitrile;methane?
The InChIKey is ASDCCEKXMVBJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20.C9H18O.C7H13N.2CH4/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;1-7(2,3)5-4-6-8;;/h9H,4-8H2,1-3H3;8H,4-7H2,1-3H3;4-5H2,1-3H3;2*1H4.
What are the key properties of tert-butylcyclohexane;4-tert-butyloxane;4,4-dimethylpentanenitrile;methane?
tert-butylcyclohexane;4-tert-butyloxane;4,4-dimethylpentanenitrile;methane has a molecular weight of 425.79 g/mol, XLogP of 9.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylcyclohexane;4-tert-butyloxane;4,4-dimethylpentanenitrile;methane is sourced from PubChem (CID 157213296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).