bis(3,4-di(propan-2-yl)-1,2-oxazole);bis(4,5-di(propan-2-yl)-1,2-oxazole);ethane;methane

C49H104N4O4 — CID 158006214

IUPACbis(3,4-di(propan-2-yl)-1,2-oxazole);bis(4,5-di(propan-2-yl)-1,2-oxazole);ethane;methane
SMILESC.C.C.C.C.CC.CC.CC.CC.CC(C)c1cnoc1C(C)C.CC(C)c1cnoc1C(C)C.CC(C)c1conc1C(C)C.CC(C)c1conc1C(C)C
InChIInChI=1S/4C9H15NO.4C2H6.5CH4/c2*1-6(2)8-5-11-10-9(8)7(3)4;2*1-6(2)8-5-10-11-9(8)7(3)4;4*1-2;;;;;/h4*5-7H,1-4H3;4*1-2H3;5*1H4
InChIKeyFEIBSYXBHODZPO-UHFFFAOYSA-N
MW813.40 g/mol
LogP18.97
Rot. Bonds8

About bis(3,4-di(propan-2-yl)-1,2-oxazole);bis(4,5-di(propan-2-yl)-1,2-oxazole);ethane;methane

bis(3,4-di(propan-2-yl)-1,2-oxazole);bis(4,5-di(propan-2-yl)-1,2-oxazole);ethane;methane (PubChem CID 158006214) has the molecular formula C49H104N4O4 and a molecular weight of 813.40 g/mol. Its IUPAC name is bis(3,4-di(propan-2-yl)-1,2-oxazole);bis(4,5-di(propan-2-yl)-1,2-oxazole);ethane;methane.

Molecular Properties

Compound Namebis(3,4-di(propan-2-yl)-1,2-oxazole);bis(4,5-di(propan-2-yl)-1,2-oxazole);ethane;methane
PubChem CID158006214
Molecular FormulaC49H104N4O4
Molecular Weight813.40 g/mol
Exact Mass812.81
IUPAC Namebis(3,4-di(propan-2-yl)-1,2-oxazole);bis(4,5-di(propan-2-yl)-1,2-oxazole);ethane;methane
SMILESC.C.C.C.C.CC.CC.CC.CC.CC(C)c1cnoc1C(C)C.CC(C)c1cnoc1C(C)C.CC(C)c1conc1C(C)C.CC(C)c1conc1C(C)C
InChIInChI=1S/4C9H15NO.4C2H6.5CH4/c2*1-6(2)8-5-11-10-9(8)7(3)4;2*1-6(2)8-5-10-11-9(8)7(3)4;4*1-2;;;;;/h4*5-7H,1-4H3;4*1-2H3;5*1H4
InChIKeyFEIBSYXBHODZPO-UHFFFAOYSA-N
XLogP18.97
TPSA104.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.40
LogP ≤ 518.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(3,4-di(propan-2-yl)-1,2-oxazole);bis(4,5-di(propan-2-yl)-1,2-oxazole);ethane;methane?
The IUPAC name of bis(3,4-di(propan-2-yl)-1,2-oxazole);bis(4,5-di(propan-2-yl)-1,2-oxazole);ethane;methane (CID 158006214) is bis(3,4-di(propan-2-yl)-1,2-oxazole);bis(4,5-di(propan-2-yl)-1,2-oxazole);ethane;methane.
What is the SMILES notation for bis(3,4-di(propan-2-yl)-1,2-oxazole);bis(4,5-di(propan-2-yl)-1,2-oxazole);ethane;methane?
The canonical SMILES for bis(3,4-di(propan-2-yl)-1,2-oxazole);bis(4,5-di(propan-2-yl)-1,2-oxazole);ethane;methane is C.C.C.C.C.CC.CC.CC.CC.CC(C)c1cnoc1C(C)C.CC(C)c1cnoc1C(C)C.CC(C)c1conc1C(C)C.CC(C)c1conc1C(C)C.
What is the InChIKey of bis(3,4-di(propan-2-yl)-1,2-oxazole);bis(4,5-di(propan-2-yl)-1,2-oxazole);ethane;methane?
The InChIKey is FEIBSYXBHODZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/4C9H15NO.4C2H6.5CH4/c2*1-6(2)8-5-11-10-9(8)7(3)4;2*1-6(2)8-5-10-11-9(8)7(3)4;4*1-2;;;;;/h4*5-7H,1-4H3;4*1-2H3;5*1H4.
What are the key properties of bis(3,4-di(propan-2-yl)-1,2-oxazole);bis(4,5-di(propan-2-yl)-1,2-oxazole);ethane;methane?
bis(3,4-di(propan-2-yl)-1,2-oxazole);bis(4,5-di(propan-2-yl)-1,2-oxazole);ethane;methane has a molecular weight of 813.40 g/mol, XLogP of 18.97, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,4-di(propan-2-yl)-1,2-oxazole);bis(4,5-di(propan-2-yl)-1,2-oxazole);ethane;methane is sourced from PubChem (CID 158006214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).