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

C69H131F3N4O4 — CID 159031588

IUPAC4-tert-butyl-2-dodecan-2-yl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-methyl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-propan-2-yl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCC(C)C1=NC(C(C)(C)C)CO1.CCCCCCCCCCC(C)C1=NC(C(C)C)CO1.CCCCCCCCCCC(C)C1=NC(C(F)(F)F)CO1.CCCCCCCCCCC(C)C1=NC(C)CO1
InChIInChI=1S/C19H37NO.C18H35NO.C16H28F3NO.C16H31NO/c1-6-7-8-9-10-11-12-13-14-16(2)18-20-17(15-21-18)19(3,4)5;1-5-6-7-8-9-10-11-12-13-16(4)18-19-17(14-20-18)15(2)3;1-3-4-5-6-7-8-9-10-11-13(2)15-20-14(12-21-15)16(17,18)19;1-4-5-6-7-8-9-10-11-12-14(2)16-17-15(3)13-18-16/h16-17H,6-15H2,1-5H3;15-17H,5-14H2,1-4H3;13-14H,3-12H2,1-2H3;14-15H,4-13H2,1-3H3
InChIKeyJUYMKGODBOALEH-UHFFFAOYSA-N
MW1137.82 g/mol
LogP22.09
Rot. Bonds41

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

4-tert-butyl-2-dodecan-2-yl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-methyl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-propan-2-yl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole (PubChem CID 159031588) has the molecular formula C69H131F3N4O4 and a molecular weight of 1137.82 g/mol. Its IUPAC name is 4-tert-butyl-2-dodecan-2-yl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-methyl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-propan-2-yl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-tert-butyl-2-dodecan-2-yl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-methyl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-propan-2-yl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole
PubChem CID159031588
Molecular FormulaC69H131F3N4O4
Molecular Weight1137.82 g/mol
Exact Mass1137.01
IUPAC Name4-tert-butyl-2-dodecan-2-yl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-methyl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-propan-2-yl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCC(C)C1=NC(C(C)(C)C)CO1.CCCCCCCCCCC(C)C1=NC(C(C)C)CO1.CCCCCCCCCCC(C)C1=NC(C(F)(F)F)CO1.CCCCCCCCCCC(C)C1=NC(C)CO1
InChIInChI=1S/C19H37NO.C18H35NO.C16H28F3NO.C16H31NO/c1-6-7-8-9-10-11-12-13-14-16(2)18-20-17(15-21-18)19(3,4)5;1-5-6-7-8-9-10-11-12-13-16(4)18-19-17(14-20-18)15(2)3;1-3-4-5-6-7-8-9-10-11-13(2)15-20-14(12-21-15)16(17,18)19;1-4-5-6-7-8-9-10-11-12-14(2)16-17-15(3)13-18-16/h16-17H,6-15H2,1-5H3;15-17H,5-14H2,1-4H3;13-14H,3-12H2,1-2H3;14-15H,4-13H2,1-3H3
InChIKeyJUYMKGODBOALEH-UHFFFAOYSA-N
XLogP22.09
TPSA86.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds41
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001137.82
LogP ≤ 522.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-2-dodecan-2-yl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-methyl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-propan-2-yl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-(trifluoromethyl)-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-dodecan-2-yl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-methyl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-propan-2-yl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-tert-butyl-2-dodecan-2-yl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-methyl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-propan-2-yl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole (CID 159031588) is 4-tert-butyl-2-dodecan-2-yl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-methyl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-propan-2-yl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-tert-butyl-2-dodecan-2-yl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-methyl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-propan-2-yl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-tert-butyl-2-dodecan-2-yl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-methyl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-propan-2-yl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole is CCCCCCCCCCC(C)C1=NC(C(C)(C)C)CO1.CCCCCCCCCCC(C)C1=NC(C(C)C)CO1.CCCCCCCCCCC(C)C1=NC(C(F)(F)F)CO1.CCCCCCCCCCC(C)C1=NC(C)CO1.
What is the InChIKey of 4-tert-butyl-2-dodecan-2-yl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-methyl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-propan-2-yl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is JUYMKGODBOALEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO.C18H35NO.C16H28F3NO.C16H31NO/c1-6-7-8-9-10-11-12-13-14-16(2)18-20-17(15-21-18)19(3,4)5;1-5-6-7-8-9-10-11-12-13-16(4)18-19-17(14-20-18)15(2)3;1-3-4-5-6-7-8-9-10-11-13(2)15-20-14(12-21-15)16(17,18)19;1-4-5-6-7-8-9-10-11-12-14(2)16-17-15(3)13-18-16/h16-17H,6-15H2,1-5H3;15-17H,5-14H2,1-4H3;13-14H,3-12H2,1-2H3;14-15H,4-13H2,1-3H3.
What are the key properties of 4-tert-butyl-2-dodecan-2-yl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-methyl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-propan-2-yl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole?
4-tert-butyl-2-dodecan-2-yl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-methyl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-propan-2-yl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 1137.82 g/mol, XLogP of 22.09, 41 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-dodecan-2-yl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-methyl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-propan-2-yl-4,5-dihydro-1,3-oxazole;2-dodecan-2-yl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 159031588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).