2-tert-butyl-1,3-dioxane;2-tert-butyl-1,3-dioxolane;2-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butyltetrazole;1-tert-butyl-1,2,4-triazole;ethane

C48H97N9O6 — CID 158419048

IUPAC2-tert-butyl-1,3-dioxane;2-tert-butyl-1,3-dioxolane;2-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butyltetrazole;1-tert-butyl-1,2,4-triazole;ethane
SMILESCC.CC.CC.CC.CC(C)(C)C1OCCCO1.CC(C)(C)C1OCCO1.CC(C)(C)c1cnco1.CC(C)(C)c1ncco1.CC(C)(C)n1cncn1.CC(C)(C)n1cnnn1
InChIInChI=1S/C8H16O2.2C7H11NO.C7H14O2.C6H11N3.C5H10N4.4C2H6/c1-8(2,3)7-9-5-4-6-10-7;1-7(2,3)6-4-8-5-9-6;2*1-7(2,3)6-8-4-5-9-6;1-6(2,3)9-5-7-4-8-9;1-5(2,3)9-4-6-7-8-9;4*1-2/h7H,4-6H2,1-3H3;2*4-5H,1-3H3;6H,4-5H2,1-3H3;4-5H,1-3H3;4H,1-3H3;4*1-2H3
InChIKeyHAGMZTVPGIZRKK-UHFFFAOYSA-N
MW896.36 g/mol
LogP12.71
Rot. Bonds

About 2-tert-butyl-1,3-dioxane;2-tert-butyl-1,3-dioxolane;2-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butyltetrazole;1-tert-butyl-1,2,4-triazole;ethane

2-tert-butyl-1,3-dioxane;2-tert-butyl-1,3-dioxolane;2-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butyltetrazole;1-tert-butyl-1,2,4-triazole;ethane (PubChem CID 158419048) has the molecular formula C48H97N9O6 and a molecular weight of 896.36 g/mol. Its IUPAC name is 2-tert-butyl-1,3-dioxane;2-tert-butyl-1,3-dioxolane;2-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butyltetrazole;1-tert-butyl-1,2,4-triazole;ethane.

Molecular Properties

Compound Name2-tert-butyl-1,3-dioxane;2-tert-butyl-1,3-dioxolane;2-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butyltetrazole;1-tert-butyl-1,2,4-triazole;ethane
PubChem CID158419048
Molecular FormulaC48H97N9O6
Molecular Weight896.36 g/mol
Exact Mass895.76
IUPAC Name2-tert-butyl-1,3-dioxane;2-tert-butyl-1,3-dioxolane;2-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butyltetrazole;1-tert-butyl-1,2,4-triazole;ethane
SMILESCC.CC.CC.CC.CC(C)(C)C1OCCCO1.CC(C)(C)C1OCCO1.CC(C)(C)c1cnco1.CC(C)(C)c1ncco1.CC(C)(C)n1cncn1.CC(C)(C)n1cnnn1
InChIInChI=1S/C8H16O2.2C7H11NO.C7H14O2.C6H11N3.C5H10N4.4C2H6/c1-8(2,3)7-9-5-4-6-10-7;1-7(2,3)6-4-8-5-9-6;2*1-7(2,3)6-8-4-5-9-6;1-6(2,3)9-5-7-4-8-9;1-5(2,3)9-4-6-7-8-9;4*1-2/h7H,4-6H2,1-3H3;2*4-5H,1-3H3;6H,4-5H2,1-3H3;4-5H,1-3H3;4H,1-3H3;4*1-2H3
InChIKeyHAGMZTVPGIZRKK-UHFFFAOYSA-N
XLogP12.71
TPSA163.29 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.36
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 2-tert-butyl-1,3-dioxane;2-tert-butyl-1,3-dioxolane;2-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butyltetrazole;1-tert-butyl-1,2,4-triazole;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-dioxane;2-tert-butyl-1,3-dioxolane;2-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butyltetrazole;1-tert-butyl-1,2,4-triazole;ethane?
The IUPAC name of 2-tert-butyl-1,3-dioxane;2-tert-butyl-1,3-dioxolane;2-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butyltetrazole;1-tert-butyl-1,2,4-triazole;ethane (CID 158419048) is 2-tert-butyl-1,3-dioxane;2-tert-butyl-1,3-dioxolane;2-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butyltetrazole;1-tert-butyl-1,2,4-triazole;ethane.
What is the SMILES notation for 2-tert-butyl-1,3-dioxane;2-tert-butyl-1,3-dioxolane;2-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butyltetrazole;1-tert-butyl-1,2,4-triazole;ethane?
The canonical SMILES for 2-tert-butyl-1,3-dioxane;2-tert-butyl-1,3-dioxolane;2-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butyltetrazole;1-tert-butyl-1,2,4-triazole;ethane is CC.CC.CC.CC.CC(C)(C)C1OCCCO1.CC(C)(C)C1OCCO1.CC(C)(C)c1cnco1.CC(C)(C)c1ncco1.CC(C)(C)n1cncn1.CC(C)(C)n1cnnn1.
What is the InChIKey of 2-tert-butyl-1,3-dioxane;2-tert-butyl-1,3-dioxolane;2-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butyltetrazole;1-tert-butyl-1,2,4-triazole;ethane?
The InChIKey is HAGMZTVPGIZRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.2C7H11NO.C7H14O2.C6H11N3.C5H10N4.4C2H6/c1-8(2,3)7-9-5-4-6-10-7;1-7(2,3)6-4-8-5-9-6;2*1-7(2,3)6-8-4-5-9-6;1-6(2,3)9-5-7-4-8-9;1-5(2,3)9-4-6-7-8-9;4*1-2/h7H,4-6H2,1-3H3;2*4-5H,1-3H3;6H,4-5H2,1-3H3;4-5H,1-3H3;4H,1-3H3;4*1-2H3.
What are the key properties of 2-tert-butyl-1,3-dioxane;2-tert-butyl-1,3-dioxolane;2-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butyltetrazole;1-tert-butyl-1,2,4-triazole;ethane?
2-tert-butyl-1,3-dioxane;2-tert-butyl-1,3-dioxolane;2-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butyltetrazole;1-tert-butyl-1,2,4-triazole;ethane has a molecular weight of 896.36 g/mol, XLogP of 12.71, 0 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-dioxane;2-tert-butyl-1,3-dioxolane;2-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butyltetrazole;1-tert-butyl-1,2,4-triazole;ethane is sourced from PubChem (CID 158419048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).