1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol

C9H15F3O3 — CID 171417885

IUPAC1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol
SMILESC=CC(OC(C)C)(C(O)OC)C(F)(F)F
InChIInChI=1S/C9H15F3O3/c1-5-8(7(13)14-4,9(10,11)12)15-6(2)3/h5-7,13H,1H2,2-4H3
InChIKeyUEMUNBBNDAIBOY-UHFFFAOYSA-N
MW228.21 g/mol
LogP1.86
Rot. Bonds5

About 1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol

1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol (PubChem CID 171417885) has the molecular formula C9H15F3O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is 1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol.

Molecular Properties

Compound Name1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol
PubChem CID171417885
Molecular FormulaC9H15F3O3
Molecular Weight228.21 g/mol
Exact Mass228.10
IUPAC Name1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol
SMILESC=CC(OC(C)C)(C(O)OC)C(F)(F)F
InChIInChI=1S/C9H15F3O3/c1-5-8(7(13)14-4,9(10,11)12)15-6(2)3/h5-7,13H,1H2,2-4H3
InChIKeyUEMUNBBNDAIBOY-UHFFFAOYSA-N
XLogP1.86
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-1-fluorobut-3-en-2-yl]oxy-1-[(2-methylpropan-2-yl)oxy]ethanol
CID 144416741
2-Propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol
CID 171417855
3-Fluoro-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol
CID 171417872
3-Fluoro-1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol
CID 171417884
1-[(2-methylpropan-2-yl)oxy]-2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyethanol
CID 162562514

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol?
The IUPAC name of 1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol (CID 171417885) is 1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol.
What is the SMILES notation for 1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol?
The canonical SMILES for 1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol is C=CC(OC(C)C)(C(O)OC)C(F)(F)F.
What is the InChIKey of 1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol?
The InChIKey is UEMUNBBNDAIBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O3/c1-5-8(7(13)14-4,9(10,11)12)15-6(2)3/h5-7,13H,1H2,2-4H3.
What are the key properties of 1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol?
1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol has a molecular weight of 228.21 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol is sourced from PubChem (CID 171417885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).