tert-butylcyclohexane;3-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;2-(2,2-dimethylpropyl)-1,4-dioxane;methane

C44H90O5 — CID 158307014

IUPACtert-butylcyclohexane;3-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;2-(2,2-dimethylpropyl)-1,4-dioxane;methane
SMILESC.CC(C)(C)C1CCCCC1.CC(C)(C)C1CCCOC1.CC(C)(C)C1CCOC1.CC(C)(C)C1COC1.CC(C)(C)CC1COCCO1
InChIInChI=1S/C10H20.C9H18O2.C9H18O.C8H16O.C7H14O.CH4/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)6-8-7-10-4-5-11-8;1-9(2,3)8-5-4-6-10-7-8;1-8(2,3)7-4-5-9-6-7;1-7(2,3)6-4-8-5-6;/h9H,4-8H2,1-3H3;8H,4-7H2,1-3H3;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;1H4
InChIKeyGNEZIZBNTXCGFF-UHFFFAOYSA-N
MW699.20 g/mol
LogP12.29
Rot. Bonds1

About tert-butylcyclohexane;3-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;2-(2,2-dimethylpropyl)-1,4-dioxane;methane

tert-butylcyclohexane;3-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;2-(2,2-dimethylpropyl)-1,4-dioxane;methane (PubChem CID 158307014) has the molecular formula C44H90O5 and a molecular weight of 699.20 g/mol. Its IUPAC name is tert-butylcyclohexane;3-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;2-(2,2-dimethylpropyl)-1,4-dioxane;methane.

Molecular Properties

Compound Nametert-butylcyclohexane;3-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;2-(2,2-dimethylpropyl)-1,4-dioxane;methane
PubChem CID158307014
Molecular FormulaC44H90O5
Molecular Weight699.20 g/mol
Exact Mass698.68
IUPAC Nametert-butylcyclohexane;3-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;2-(2,2-dimethylpropyl)-1,4-dioxane;methane
SMILESC.CC(C)(C)C1CCCCC1.CC(C)(C)C1CCCOC1.CC(C)(C)C1CCOC1.CC(C)(C)C1COC1.CC(C)(C)CC1COCCO1
InChIInChI=1S/C10H20.C9H18O2.C9H18O.C8H16O.C7H14O.CH4/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)6-8-7-10-4-5-11-8;1-9(2,3)8-5-4-6-10-7-8;1-8(2,3)7-4-5-9-6-7;1-7(2,3)6-4-8-5-6;/h9H,4-8H2,1-3H3;8H,4-7H2,1-3H3;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;1H4
InChIKeyGNEZIZBNTXCGFF-UHFFFAOYSA-N
XLogP12.29
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.20
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butylcyclohexane;3-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;2-(2,2-dimethylpropyl)-1,4-dioxane;methane with MolForge

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Related Compounds

tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopropane;3-tert-butyloxane;3-tert-butyloxolane;2,2-dimethylpropylcyclopropane;3-(2,2-dimethylpropyl)oxetane
CID 162060129
tert-butylcyclohexane;2-tert-butyloxane;3-tert-butyloxane
CID 157181947
4-tert-butyloxane;4-tert-butyloxepane;3-tert-butyloxetane;3-tert-butyloxolane;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane
CID 158021151
3-tert-butylazetidine;bis(tert-butylcyclobutane);tert-butylcyclopentane;3-tert-butyloxetane;2-tert-butyloxolane;3-tert-butyloxolane;3-tert-butylpyrrolidine
CID 167606183
(2S)-2-(2,2-dimethylpropyl)oxolane
CID 58780523
(2R)-2-(2,2-dimethylpropyl)oxolane
CID 58780469
4-tert-butyloxane;3-tert-butyloxetane;ethane;(3R)-3-methyloxolane;(3S)-3-methyloxolane
CID 162123422
2-(2,2-dimethylpropyl)oxolane;ethane
CID 155737583
2-[2,3,4-trimethyl-2-(oxan-3-yl)-4-(oxan-4-yl)pentan-3-yl]oxane
CID 134256683
tert-butylcyclohexane;4-tert-butyloxane;4,4-dimethylpentanenitrile;methane
CID 157213296
tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;tert-butylcyclopropane;2,2-dimethylpropylcyclobutane;2,2-dimethylpropylcyclohexane;2,2-dimethylpropylcyclopentane;2,2-dimethylpropylcyclopropane
CID 161188745
(2R)-2-(2,2-dimethylpropyl)oxirane
CID 15053925

Frequently Asked Questions

What is the IUPAC name of tert-butylcyclohexane;3-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;2-(2,2-dimethylpropyl)-1,4-dioxane;methane?
The IUPAC name of tert-butylcyclohexane;3-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;2-(2,2-dimethylpropyl)-1,4-dioxane;methane (CID 158307014) is tert-butylcyclohexane;3-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;2-(2,2-dimethylpropyl)-1,4-dioxane;methane.
What is the SMILES notation for tert-butylcyclohexane;3-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;2-(2,2-dimethylpropyl)-1,4-dioxane;methane?
The canonical SMILES for tert-butylcyclohexane;3-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;2-(2,2-dimethylpropyl)-1,4-dioxane;methane is C.CC(C)(C)C1CCCCC1.CC(C)(C)C1CCCOC1.CC(C)(C)C1CCOC1.CC(C)(C)C1COC1.CC(C)(C)CC1COCCO1.
What is the InChIKey of tert-butylcyclohexane;3-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;2-(2,2-dimethylpropyl)-1,4-dioxane;methane?
The InChIKey is GNEZIZBNTXCGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20.C9H18O2.C9H18O.C8H16O.C7H14O.CH4/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)6-8-7-10-4-5-11-8;1-9(2,3)8-5-4-6-10-7-8;1-8(2,3)7-4-5-9-6-7;1-7(2,3)6-4-8-5-6;/h9H,4-8H2,1-3H3;8H,4-7H2,1-3H3;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;1H4.
What are the key properties of tert-butylcyclohexane;3-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;2-(2,2-dimethylpropyl)-1,4-dioxane;methane?
tert-butylcyclohexane;3-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;2-(2,2-dimethylpropyl)-1,4-dioxane;methane has a molecular weight of 699.20 g/mol, XLogP of 12.29, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylcyclohexane;3-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;2-(2,2-dimethylpropyl)-1,4-dioxane;methane is sourced from PubChem (CID 158307014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).