methyl 2-(trifluoromethyl)pent-4-enoate

C7H9F3O2 — CID 15724415

IUPACmethyl 2-(trifluoromethyl)pent-4-enoate
SMILESC=CCC(C(=O)OC)C(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-3-4-5(6(11)12-2)7(8,9)10/h3,5H,1,4H2,2H3
InChIKeyXHDQKUCTIUBXBB-UHFFFAOYSA-N
MW182.14 g/mol
LogP1.91
Rot. Bonds3

About methyl 2-(trifluoromethyl)pent-4-enoate

methyl 2-(trifluoromethyl)pent-4-enoate (PubChem CID 15724415) has the molecular formula C7H9F3O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is methyl 2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-(trifluoromethyl)pent-4-enoate
PubChem CID15724415
Molecular FormulaC7H9F3O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Namemethyl 2-(trifluoromethyl)pent-4-enoate
SMILESC=CCC(C(=O)OC)C(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-3-4-5(6(11)12-2)7(8,9)10/h3,5H,1,4H2,2H3
InChIKeyXHDQKUCTIUBXBB-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(trifluoromethyl)pent-4-enoate?
The IUPAC name of methyl 2-(trifluoromethyl)pent-4-enoate (CID 15724415) is methyl 2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for methyl 2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for methyl 2-(trifluoromethyl)pent-4-enoate is C=CCC(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2-(trifluoromethyl)pent-4-enoate?
The InChIKey is XHDQKUCTIUBXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O2/c1-3-4-5(6(11)12-2)7(8,9)10/h3,5H,1,4H2,2H3.
What are the key properties of methyl 2-(trifluoromethyl)pent-4-enoate?
methyl 2-(trifluoromethyl)pent-4-enoate has a molecular weight of 182.14 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 15724415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).