4-tert-butyloxane;4-tert-butyl-1,2-oxazole;3-tert-butyloxolane;5-tert-butyl-1H-pyrazole

C31H57N3O3 — CID 167651371

IUPAC4-tert-butyloxane;4-tert-butyl-1,2-oxazole;3-tert-butyloxolane;5-tert-butyl-1H-pyrazole
SMILESCC(C)(C)C1CCOC1.CC(C)(C)C1CCOCC1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1cnoc1
InChIInChI=1S/C9H18O.C8H16O.C7H12N2.C7H11NO/c1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)7-4-5-9-6-7;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-8-9-5-6/h8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3
InChIKeyQPZTVNOWWPZBQZ-UHFFFAOYSA-N
MW519.82 g/mol
LogP8.21
Rot. Bonds

About 4-tert-butyloxane;4-tert-butyl-1,2-oxazole;3-tert-butyloxolane;5-tert-butyl-1H-pyrazole

4-tert-butyloxane;4-tert-butyl-1,2-oxazole;3-tert-butyloxolane;5-tert-butyl-1H-pyrazole (PubChem CID 167651371) has the molecular formula C31H57N3O3 and a molecular weight of 519.82 g/mol. Its IUPAC name is 4-tert-butyloxane;4-tert-butyl-1,2-oxazole;3-tert-butyloxolane;5-tert-butyl-1H-pyrazole.

Molecular Properties

Compound Name4-tert-butyloxane;4-tert-butyl-1,2-oxazole;3-tert-butyloxolane;5-tert-butyl-1H-pyrazole
PubChem CID167651371
Molecular FormulaC31H57N3O3
Molecular Weight519.82 g/mol
Exact Mass519.44
IUPAC Name4-tert-butyloxane;4-tert-butyl-1,2-oxazole;3-tert-butyloxolane;5-tert-butyl-1H-pyrazole
SMILESCC(C)(C)C1CCOC1.CC(C)(C)C1CCOCC1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1cnoc1
InChIInChI=1S/C9H18O.C8H16O.C7H12N2.C7H11NO/c1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)7-4-5-9-6-7;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-8-9-5-6/h8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3
InChIKeyQPZTVNOWWPZBQZ-UHFFFAOYSA-N
XLogP8.21
TPSA73.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.82
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyloxane;4-tert-butyl-1,2-oxazole;3-tert-butyloxolane;5-tert-butyl-1H-pyrazole?
The IUPAC name of 4-tert-butyloxane;4-tert-butyl-1,2-oxazole;3-tert-butyloxolane;5-tert-butyl-1H-pyrazole (CID 167651371) is 4-tert-butyloxane;4-tert-butyl-1,2-oxazole;3-tert-butyloxolane;5-tert-butyl-1H-pyrazole.
What is the SMILES notation for 4-tert-butyloxane;4-tert-butyl-1,2-oxazole;3-tert-butyloxolane;5-tert-butyl-1H-pyrazole?
The canonical SMILES for 4-tert-butyloxane;4-tert-butyl-1,2-oxazole;3-tert-butyloxolane;5-tert-butyl-1H-pyrazole is CC(C)(C)C1CCOC1.CC(C)(C)C1CCOCC1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1cnoc1.
What is the InChIKey of 4-tert-butyloxane;4-tert-butyl-1,2-oxazole;3-tert-butyloxolane;5-tert-butyl-1H-pyrazole?
The InChIKey is QPZTVNOWWPZBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O.C8H16O.C7H12N2.C7H11NO/c1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)7-4-5-9-6-7;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-8-9-5-6/h8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3.
What are the key properties of 4-tert-butyloxane;4-tert-butyl-1,2-oxazole;3-tert-butyloxolane;5-tert-butyl-1H-pyrazole?
4-tert-butyloxane;4-tert-butyl-1,2-oxazole;3-tert-butyloxolane;5-tert-butyl-1H-pyrazole has a molecular weight of 519.82 g/mol, XLogP of 8.21, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyloxane;4-tert-butyl-1,2-oxazole;3-tert-butyloxolane;5-tert-butyl-1H-pyrazole is sourced from PubChem (CID 167651371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).