3-tert-butylfuran;5-tert-butyl-1,2-oxazole;5-tert-butyl-2H-pyrrole;methane

C24H40N2O2 — CID 159044080

IUPAC3-tert-butylfuran;5-tert-butyl-1,2-oxazole;5-tert-butyl-2H-pyrrole;methane
SMILESC.CC(C)(C)C1=NCC=C1.CC(C)(C)c1ccno1.CC(C)(C)c1ccoc1
InChIInChI=1S/C8H13N.C8H12O.C7H11NO.CH4/c1-8(2,3)7-5-4-6-9-7;1-8(2,3)7-4-5-9-6-7;1-7(2,3)6-4-5-8-9-6;/h4-5H,6H2,1-3H3;4-6H,1-3H3;4-5H,1-3H3;1H4
InChIKeyJWKYMOOBPMHFFR-UHFFFAOYSA-N
MW388.60 g/mol
LogP7.23
Rot. Bonds

About 3-tert-butylfuran;5-tert-butyl-1,2-oxazole;5-tert-butyl-2H-pyrrole;methane

3-tert-butylfuran;5-tert-butyl-1,2-oxazole;5-tert-butyl-2H-pyrrole;methane (PubChem CID 159044080) has the molecular formula C24H40N2O2 and a molecular weight of 388.60 g/mol. Its IUPAC name is 3-tert-butylfuran;5-tert-butyl-1,2-oxazole;5-tert-butyl-2H-pyrrole;methane.

Molecular Properties

Compound Name3-tert-butylfuran;5-tert-butyl-1,2-oxazole;5-tert-butyl-2H-pyrrole;methane
PubChem CID159044080
Molecular FormulaC24H40N2O2
Molecular Weight388.60 g/mol
Exact Mass388.31
IUPAC Name3-tert-butylfuran;5-tert-butyl-1,2-oxazole;5-tert-butyl-2H-pyrrole;methane
SMILESC.CC(C)(C)C1=NCC=C1.CC(C)(C)c1ccno1.CC(C)(C)c1ccoc1
InChIInChI=1S/C8H13N.C8H12O.C7H11NO.CH4/c1-8(2,3)7-5-4-6-9-7;1-8(2,3)7-4-5-9-6-7;1-7(2,3)6-4-5-8-9-6;/h4-5H,6H2,1-3H3;4-6H,1-3H3;4-5H,1-3H3;1H4
InChIKeyJWKYMOOBPMHFFR-UHFFFAOYSA-N
XLogP7.23
TPSA51.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.60
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylfuran;5-tert-butyl-1,2-oxazole;5-tert-butyl-2H-pyrrole;methane?
The IUPAC name of 3-tert-butylfuran;5-tert-butyl-1,2-oxazole;5-tert-butyl-2H-pyrrole;methane (CID 159044080) is 3-tert-butylfuran;5-tert-butyl-1,2-oxazole;5-tert-butyl-2H-pyrrole;methane.
What is the SMILES notation for 3-tert-butylfuran;5-tert-butyl-1,2-oxazole;5-tert-butyl-2H-pyrrole;methane?
The canonical SMILES for 3-tert-butylfuran;5-tert-butyl-1,2-oxazole;5-tert-butyl-2H-pyrrole;methane is C.CC(C)(C)C1=NCC=C1.CC(C)(C)c1ccno1.CC(C)(C)c1ccoc1.
What is the InChIKey of 3-tert-butylfuran;5-tert-butyl-1,2-oxazole;5-tert-butyl-2H-pyrrole;methane?
The InChIKey is JWKYMOOBPMHFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N.C8H12O.C7H11NO.CH4/c1-8(2,3)7-5-4-6-9-7;1-8(2,3)7-4-5-9-6-7;1-7(2,3)6-4-5-8-9-6;/h4-5H,6H2,1-3H3;4-6H,1-3H3;4-5H,1-3H3;1H4.
What are the key properties of 3-tert-butylfuran;5-tert-butyl-1,2-oxazole;5-tert-butyl-2H-pyrrole;methane?
3-tert-butylfuran;5-tert-butyl-1,2-oxazole;5-tert-butyl-2H-pyrrole;methane has a molecular weight of 388.60 g/mol, XLogP of 7.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylfuran;5-tert-butyl-1,2-oxazole;5-tert-butyl-2H-pyrrole;methane is sourced from PubChem (CID 159044080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).