methyl 2-prop-2-enyl-2-(trifluoromethyl)pent-4-enoate

C10H13F3O2 — CID 56964045

IUPACmethyl 2-prop-2-enyl-2-(trifluoromethyl)pent-4-enoate
SMILESC=CCC(CC=C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C10H13F3O2/c1-4-6-9(7-5-2,8(14)15-3)10(11,12)13/h4-5H,1-2,6-7H2,3H3
InChIKeyGZPPHZQBBCOFKB-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.86
Rot. Bonds5

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

methyl 2-prop-2-enyl-2-(trifluoromethyl)pent-4-enoate (PubChem CID 56964045) has the molecular formula C10H13F3O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is methyl 2-prop-2-enyl-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-prop-2-enyl-2-(trifluoromethyl)pent-4-enoate
PubChem CID56964045
Molecular FormulaC10H13F3O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Namemethyl 2-prop-2-enyl-2-(trifluoromethyl)pent-4-enoate
SMILESC=CCC(CC=C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C10H13F3O2/c1-4-6-9(7-5-2,8(14)15-3)10(11,12)13/h4-5H,1-2,6-7H2,3H3
InChIKeyGZPPHZQBBCOFKB-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.86
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-prop-2-enyl-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of methyl 2-prop-2-enyl-2-(trifluoromethyl)pent-4-enoate (CID 56964045) is methyl 2-prop-2-enyl-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for methyl 2-prop-2-enyl-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for methyl 2-prop-2-enyl-2-(trifluoromethyl)pent-4-enoate is C=CCC(CC=C)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2-prop-2-enyl-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is GZPPHZQBBCOFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O2/c1-4-6-9(7-5-2,8(14)15-3)10(11,12)13/h4-5H,1-2,6-7H2,3H3.
What are the key properties of methyl 2-prop-2-enyl-2-(trifluoromethyl)pent-4-enoate?
methyl 2-prop-2-enyl-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 222.21 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-prop-2-enyl-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 56964045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).