methyl (E)-2-methyl-3-(trifluoromethoxy)prop-2-enoate

C6H7F3O3 — CID 89069178

IUPACmethyl (E)-2-methyl-3-(trifluoromethoxy)prop-2-enoate
SMILESCOC(=O)/C(C)=C/OC(F)(F)F
InChIInChI=1S/C6H7F3O3/c1-4(5(10)11-2)3-12-6(7,8)9/h3H,1-2H3/b4-3+
InChIKeyOVIJGENWXPPVGD-ONEGZZNKSA-N
MW184.11 g/mol
LogP1.60
Rot. Bonds2

About methyl (E)-2-methyl-3-(trifluoromethoxy)prop-2-enoate

methyl (E)-2-methyl-3-(trifluoromethoxy)prop-2-enoate (PubChem CID 89069178) has the molecular formula C6H7F3O3 and a molecular weight of 184.11 g/mol. Its IUPAC name is methyl (E)-2-methyl-3-(trifluoromethoxy)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methyl-3-(trifluoromethoxy)prop-2-enoate
PubChem CID89069178
Molecular FormulaC6H7F3O3
Molecular Weight184.11 g/mol
Exact Mass184.03
IUPAC Namemethyl (E)-2-methyl-3-(trifluoromethoxy)prop-2-enoate
SMILESCOC(=O)/C(C)=C/OC(F)(F)F
InChIInChI=1S/C6H7F3O3/c1-4(5(10)11-2)3-12-6(7,8)9/h3H,1-2H3/b4-3+
InChIKeyOVIJGENWXPPVGD-ONEGZZNKSA-N
XLogP1.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.11
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-methyl-3-(trifluoromethoxy)prop-2-enoate?
The IUPAC name of methyl (E)-2-methyl-3-(trifluoromethoxy)prop-2-enoate (CID 89069178) is methyl (E)-2-methyl-3-(trifluoromethoxy)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-methyl-3-(trifluoromethoxy)prop-2-enoate?
The canonical SMILES for methyl (E)-2-methyl-3-(trifluoromethoxy)prop-2-enoate is COC(=O)/C(C)=C/OC(F)(F)F.
What is the InChIKey of methyl (E)-2-methyl-3-(trifluoromethoxy)prop-2-enoate?
The InChIKey is OVIJGENWXPPVGD-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H7F3O3/c1-4(5(10)11-2)3-12-6(7,8)9/h3H,1-2H3/b4-3+.
What are the key properties of methyl (E)-2-methyl-3-(trifluoromethoxy)prop-2-enoate?
methyl (E)-2-methyl-3-(trifluoromethoxy)prop-2-enoate has a molecular weight of 184.11 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methyl-3-(trifluoromethoxy)prop-2-enoate is sourced from PubChem (CID 89069178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).