4-tert-butyl-2-undecyl-4,5-dihydro-1,3-oxazole;4-propan-2-yl-2-undecyl-4,5-dihydro-1,3-oxazole;4-(trifluoromethyl)-2-undecyl-4,5-dihydro-1,3-oxazole

C50H94F3N3O3 — CID 70405732

IUPAC4-tert-butyl-2-undecyl-4,5-dihydro-1,3-oxazole;4-propan-2-yl-2-undecyl-4,5-dihydro-1,3-oxazole;4-(trifluoromethyl)-2-undecyl-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCCC1=NC(C(C)(C)C)CO1.CCCCCCCCCCCC1=NC(C(C)C)CO1.CCCCCCCCCCCC1=NC(C(F)(F)F)CO1
InChIInChI=1S/C18H35NO.C17H33NO.C15H26F3NO/c1-5-6-7-8-9-10-11-12-13-14-17-19-16(15-20-17)18(2,3)4;1-4-5-6-7-8-9-10-11-12-13-17-18-16(14-19-17)15(2)3;1-2-3-4-5-6-7-8-9-10-11-14-19-13(12-20-14)15(16,17)18/h16H,5-15H2,1-4H3;15-16H,4-14H2,1-3H3;13H,2-12H2,1H3
InChIKeyWUDGQAIWRYEIPI-UHFFFAOYSA-N
MW842.31 g/mol
LogP16.38
Rot. Bonds31

About 4-tert-butyl-2-undecyl-4,5-dihydro-1,3-oxazole;4-propan-2-yl-2-undecyl-4,5-dihydro-1,3-oxazole;4-(trifluoromethyl)-2-undecyl-4,5-dihydro-1,3-oxazole

4-tert-butyl-2-undecyl-4,5-dihydro-1,3-oxazole;4-propan-2-yl-2-undecyl-4,5-dihydro-1,3-oxazole;4-(trifluoromethyl)-2-undecyl-4,5-dihydro-1,3-oxazole (PubChem CID 70405732) has the molecular formula C50H94F3N3O3 and a molecular weight of 842.31 g/mol. Its IUPAC name is 4-tert-butyl-2-undecyl-4,5-dihydro-1,3-oxazole;4-propan-2-yl-2-undecyl-4,5-dihydro-1,3-oxazole;4-(trifluoromethyl)-2-undecyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-tert-butyl-2-undecyl-4,5-dihydro-1,3-oxazole;4-propan-2-yl-2-undecyl-4,5-dihydro-1,3-oxazole;4-(trifluoromethyl)-2-undecyl-4,5-dihydro-1,3-oxazole
PubChem CID70405732
Molecular FormulaC50H94F3N3O3
Molecular Weight842.31 g/mol
Exact Mass841.72
IUPAC Name4-tert-butyl-2-undecyl-4,5-dihydro-1,3-oxazole;4-propan-2-yl-2-undecyl-4,5-dihydro-1,3-oxazole;4-(trifluoromethyl)-2-undecyl-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCCC1=NC(C(C)(C)C)CO1.CCCCCCCCCCCC1=NC(C(C)C)CO1.CCCCCCCCCCCC1=NC(C(F)(F)F)CO1
InChIInChI=1S/C18H35NO.C17H33NO.C15H26F3NO/c1-5-6-7-8-9-10-11-12-13-14-17-19-16(15-20-17)18(2,3)4;1-4-5-6-7-8-9-10-11-12-13-17-18-16(14-19-17)15(2)3;1-2-3-4-5-6-7-8-9-10-11-14-19-13(12-20-14)15(16,17)18/h16H,5-15H2,1-4H3;15-16H,4-14H2,1-3H3;13H,2-12H2,1H3
InChIKeyWUDGQAIWRYEIPI-UHFFFAOYSA-N
XLogP16.38
TPSA64.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.31
LogP ≤ 516.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-tert-butyl-2-undecyl-4,5-dihydro-1,3-oxazole;4-propan-2-yl-2-undecyl-4,5-dihydro-1,3-oxazole;4-(trifluoromethyl)-2-undecyl-4,5-dihydro-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-undecyl-4,5-dihydro-1,3-oxazole;4-propan-2-yl-2-undecyl-4,5-dihydro-1,3-oxazole;4-(trifluoromethyl)-2-undecyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-tert-butyl-2-undecyl-4,5-dihydro-1,3-oxazole;4-propan-2-yl-2-undecyl-4,5-dihydro-1,3-oxazole;4-(trifluoromethyl)-2-undecyl-4,5-dihydro-1,3-oxazole (CID 70405732) is 4-tert-butyl-2-undecyl-4,5-dihydro-1,3-oxazole;4-propan-2-yl-2-undecyl-4,5-dihydro-1,3-oxazole;4-(trifluoromethyl)-2-undecyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-tert-butyl-2-undecyl-4,5-dihydro-1,3-oxazole;4-propan-2-yl-2-undecyl-4,5-dihydro-1,3-oxazole;4-(trifluoromethyl)-2-undecyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-tert-butyl-2-undecyl-4,5-dihydro-1,3-oxazole;4-propan-2-yl-2-undecyl-4,5-dihydro-1,3-oxazole;4-(trifluoromethyl)-2-undecyl-4,5-dihydro-1,3-oxazole is CCCCCCCCCCCC1=NC(C(C)(C)C)CO1.CCCCCCCCCCCC1=NC(C(C)C)CO1.CCCCCCCCCCCC1=NC(C(F)(F)F)CO1.
What is the InChIKey of 4-tert-butyl-2-undecyl-4,5-dihydro-1,3-oxazole;4-propan-2-yl-2-undecyl-4,5-dihydro-1,3-oxazole;4-(trifluoromethyl)-2-undecyl-4,5-dihydro-1,3-oxazole?
The InChIKey is WUDGQAIWRYEIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO.C17H33NO.C15H26F3NO/c1-5-6-7-8-9-10-11-12-13-14-17-19-16(15-20-17)18(2,3)4;1-4-5-6-7-8-9-10-11-12-13-17-18-16(14-19-17)15(2)3;1-2-3-4-5-6-7-8-9-10-11-14-19-13(12-20-14)15(16,17)18/h16H,5-15H2,1-4H3;15-16H,4-14H2,1-3H3;13H,2-12H2,1H3.
What are the key properties of 4-tert-butyl-2-undecyl-4,5-dihydro-1,3-oxazole;4-propan-2-yl-2-undecyl-4,5-dihydro-1,3-oxazole;4-(trifluoromethyl)-2-undecyl-4,5-dihydro-1,3-oxazole?
4-tert-butyl-2-undecyl-4,5-dihydro-1,3-oxazole;4-propan-2-yl-2-undecyl-4,5-dihydro-1,3-oxazole;4-(trifluoromethyl)-2-undecyl-4,5-dihydro-1,3-oxazole has a molecular weight of 842.31 g/mol, XLogP of 16.38, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-undecyl-4,5-dihydro-1,3-oxazole;4-propan-2-yl-2-undecyl-4,5-dihydro-1,3-oxazole;4-(trifluoromethyl)-2-undecyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 70405732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).