2-dodecyl-4-methyl-4-(trifluoromethyl)-5H-1,3-oxazole

C17H30F3NO — CID 67928410

IUPAC2-dodecyl-4-methyl-4-(trifluoromethyl)-5H-1,3-oxazole
SMILESCCCCCCCCCCCCC1=NC(C)(C(F)(F)F)CO1
InChIInChI=1S/C17H30F3NO/c1-3-4-5-6-7-8-9-10-11-12-13-15-21-16(2,14-22-15)17(18,19)20/h3-14H2,1-2H3
InChIKeyCEBZZTMJUNMCQO-UHFFFAOYSA-N
MW321.43 g/mol
LogP6.05
Rot. Bonds11

About 2-dodecyl-4-methyl-4-(trifluoromethyl)-5H-1,3-oxazole

2-dodecyl-4-methyl-4-(trifluoromethyl)-5H-1,3-oxazole (PubChem CID 67928410) has the molecular formula C17H30F3NO and a molecular weight of 321.43 g/mol. Its IUPAC name is 2-dodecyl-4-methyl-4-(trifluoromethyl)-5H-1,3-oxazole.

Molecular Properties

Compound Name2-dodecyl-4-methyl-4-(trifluoromethyl)-5H-1,3-oxazole
PubChem CID67928410
Molecular FormulaC17H30F3NO
Molecular Weight321.43 g/mol
Exact Mass321.23
IUPAC Name2-dodecyl-4-methyl-4-(trifluoromethyl)-5H-1,3-oxazole
SMILESCCCCCCCCCCCCC1=NC(C)(C(F)(F)F)CO1
InChIInChI=1S/C17H30F3NO/c1-3-4-5-6-7-8-9-10-11-12-13-15-21-16(2,14-22-15)17(18,19)20/h3-14H2,1-2H3
InChIKeyCEBZZTMJUNMCQO-UHFFFAOYSA-N
XLogP6.05
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.43
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-4-methyl-2-undecyl-5H-1,3-oxazole
CID 143317146
2-[(E)-heptadec-8-enyl]-4,4-dimethyl-5H-1,3-oxazole
CID 5370405
[(4R)-2-[(E)-heptadec-8-enyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol
CID 99116631
2-[(9E,11E)-heptadeca-9,11-dienyl]-4,4-dimethyl-5H-1,3-oxazole
CID 5370410
2-[(9E,11Z)-heptadeca-9,11-dienyl]-4,4-dimethyl-5H-1,3-oxazole
CID 91712819
2-(15-fluoropentadecyl)-4,4-dimethyl-5H-1,3-oxazole
CID 91705204
4,4-dimethyl-2-[(4E,10E,13E)-nonadeca-4,10,13-trienyl]-5H-1,3-oxazole
CID 6422236
[4-(dodecanoyloxymethyl)-2-undecyl-5H-1,3-oxazol-4-yl]methyl dodecanoate
CID 70936310
[4-(docosanoyloxymethyl)-2-henicosyl-5H-1,3-oxazol-4-yl]methyl docosanoate
CID 53420392
2-nonadecyl-4,5-dihydro-1,3-oxazole
CID 22999535
2-tetradecyl-4,5-dihydro-1,3-oxazole;2-tridecyl-4,5-dihydro-1,3-oxazole
CID 22999547
[(4S)-4-ethyl-2-[(8Z,11E)-heptadeca-8,11-dienyl]-5H-1,3-oxazol-4-yl]methanol
CID 92529685

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-4-methyl-4-(trifluoromethyl)-5H-1,3-oxazole?
The IUPAC name of 2-dodecyl-4-methyl-4-(trifluoromethyl)-5H-1,3-oxazole (CID 67928410) is 2-dodecyl-4-methyl-4-(trifluoromethyl)-5H-1,3-oxazole.
What is the SMILES notation for 2-dodecyl-4-methyl-4-(trifluoromethyl)-5H-1,3-oxazole?
The canonical SMILES for 2-dodecyl-4-methyl-4-(trifluoromethyl)-5H-1,3-oxazole is CCCCCCCCCCCCC1=NC(C)(C(F)(F)F)CO1.
What is the InChIKey of 2-dodecyl-4-methyl-4-(trifluoromethyl)-5H-1,3-oxazole?
The InChIKey is CEBZZTMJUNMCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3NO/c1-3-4-5-6-7-8-9-10-11-12-13-15-21-16(2,14-22-15)17(18,19)20/h3-14H2,1-2H3.
What are the key properties of 2-dodecyl-4-methyl-4-(trifluoromethyl)-5H-1,3-oxazole?
2-dodecyl-4-methyl-4-(trifluoromethyl)-5H-1,3-oxazole has a molecular weight of 321.43 g/mol, XLogP of 6.05, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-4-methyl-4-(trifluoromethyl)-5H-1,3-oxazole is sourced from PubChem (CID 67928410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).