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

C8H11F3O3 — CID 102421738

IUPACmethyl 2-methoxy-2-(trifluoromethyl)pent-4-enoate
SMILESC=CCC(OC)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C8H11F3O3/c1-4-5-7(14-3,6(12)13-2)8(9,10)11/h4H,1,5H2,2-3H3
InChIKeyCXHORXKZSRLJCR-UHFFFAOYSA-N
MW212.17 g/mol
LogP1.68
Rot. Bonds4

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

methyl 2-methoxy-2-(trifluoromethyl)pent-4-enoate (PubChem CID 102421738) has the molecular formula C8H11F3O3 and a molecular weight of 212.17 g/mol. Its IUPAC name is methyl 2-methoxy-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-methoxy-2-(trifluoromethyl)pent-4-enoate
PubChem CID102421738
Molecular FormulaC8H11F3O3
Molecular Weight212.17 g/mol
Exact Mass212.07
IUPAC Namemethyl 2-methoxy-2-(trifluoromethyl)pent-4-enoate
SMILESC=CCC(OC)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C8H11F3O3/c1-4-5-7(14-3,6(12)13-2)8(9,10)11/h4H,1,5H2,2-3H3
InChIKeyCXHORXKZSRLJCR-UHFFFAOYSA-N
XLogP1.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 51.68
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-methoxy-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of methyl 2-methoxy-2-(trifluoromethyl)pent-4-enoate (CID 102421738) is methyl 2-methoxy-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for methyl 2-methoxy-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for methyl 2-methoxy-2-(trifluoromethyl)pent-4-enoate is C=CCC(OC)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2-methoxy-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is CXHORXKZSRLJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3/c1-4-5-7(14-3,6(12)13-2)8(9,10)11/h4H,1,5H2,2-3H3.
What are the key properties of methyl 2-methoxy-2-(trifluoromethyl)pent-4-enoate?
methyl 2-methoxy-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 212.17 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 102421738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).