methyl 2-propan-2-yloxy-2-(trifluoromethyl)but-3-enoate

C9H13F3O3 — CID 171417849

IUPACmethyl 2-propan-2-yloxy-2-(trifluoromethyl)but-3-enoate
SMILESC=CC(OC(C)C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-5-8(7(13)14-4,9(10,11)12)15-6(2)3/h5-6H,1H2,2-4H3
InChIKeyFUDNHJXTMJDBIU-UHFFFAOYSA-N
MW226.19 g/mol
LogP2.07
Rot. Bonds4

About methyl 2-propan-2-yloxy-2-(trifluoromethyl)but-3-enoate

methyl 2-propan-2-yloxy-2-(trifluoromethyl)but-3-enoate (PubChem CID 171417849) has the molecular formula C9H13F3O3 and a molecular weight of 226.19 g/mol. Its IUPAC name is methyl 2-propan-2-yloxy-2-(trifluoromethyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 2-propan-2-yloxy-2-(trifluoromethyl)but-3-enoate
PubChem CID171417849
Molecular FormulaC9H13F3O3
Molecular Weight226.19 g/mol
Exact Mass226.08
IUPAC Namemethyl 2-propan-2-yloxy-2-(trifluoromethyl)but-3-enoate
SMILESC=CC(OC(C)C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-5-8(7(13)14-4,9(10,11)12)15-6(2)3/h5-6H,1H2,2-4H3
InChIKeyFUDNHJXTMJDBIU-UHFFFAOYSA-N
XLogP2.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-propan-2-yloxy-2-(trifluoromethyl)but-3-enoate?
The IUPAC name of methyl 2-propan-2-yloxy-2-(trifluoromethyl)but-3-enoate (CID 171417849) is methyl 2-propan-2-yloxy-2-(trifluoromethyl)but-3-enoate.
What is the SMILES notation for methyl 2-propan-2-yloxy-2-(trifluoromethyl)but-3-enoate?
The canonical SMILES for methyl 2-propan-2-yloxy-2-(trifluoromethyl)but-3-enoate is C=CC(OC(C)C)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2-propan-2-yloxy-2-(trifluoromethyl)but-3-enoate?
The InChIKey is FUDNHJXTMJDBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3/c1-5-8(7(13)14-4,9(10,11)12)15-6(2)3/h5-6H,1H2,2-4H3.
What are the key properties of methyl 2-propan-2-yloxy-2-(trifluoromethyl)but-3-enoate?
methyl 2-propan-2-yloxy-2-(trifluoromethyl)but-3-enoate has a molecular weight of 226.19 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-propan-2-yloxy-2-(trifluoromethyl)but-3-enoate is sourced from PubChem (CID 171417849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).