2-methylpropyl 4-(trifluoromethyl)pent-4-enoate

C10H15F3O2 — CID 87956003

IUPAC2-methylpropyl 4-(trifluoromethyl)pent-4-enoate
SMILESC=C(CCC(=O)OCC(C)C)C(F)(F)F
InChIInChI=1S/C10H15F3O2/c1-7(2)6-15-9(14)5-4-8(3)10(11,12)13/h7H,3-6H2,1-2H3
InChIKeyQAYDCARMRAGHIO-UHFFFAOYSA-N
MW224.22 g/mol
LogP3.08
Rot. Bonds5

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

2-methylpropyl 4-(trifluoromethyl)pent-4-enoate (PubChem CID 87956003) has the molecular formula C10H15F3O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is 2-methylpropyl 4-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Name2-methylpropyl 4-(trifluoromethyl)pent-4-enoate
PubChem CID87956003
Molecular FormulaC10H15F3O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Name2-methylpropyl 4-(trifluoromethyl)pent-4-enoate
SMILESC=C(CCC(=O)OCC(C)C)C(F)(F)F
InChIInChI=1S/C10H15F3O2/c1-7(2)6-15-9(14)5-4-8(3)10(11,12)13/h7H,3-6H2,1-2H3
InChIKeyQAYDCARMRAGHIO-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 53.08
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 2-methylpropyl 4-(trifluoromethyl)pent-4-enoate?
The IUPAC name of 2-methylpropyl 4-(trifluoromethyl)pent-4-enoate (CID 87956003) is 2-methylpropyl 4-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for 2-methylpropyl 4-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for 2-methylpropyl 4-(trifluoromethyl)pent-4-enoate is C=C(CCC(=O)OCC(C)C)C(F)(F)F.
What is the InChIKey of 2-methylpropyl 4-(trifluoromethyl)pent-4-enoate?
The InChIKey is QAYDCARMRAGHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O2/c1-7(2)6-15-9(14)5-4-8(3)10(11,12)13/h7H,3-6H2,1-2H3.
What are the key properties of 2-methylpropyl 4-(trifluoromethyl)pent-4-enoate?
2-methylpropyl 4-(trifluoromethyl)pent-4-enoate has a molecular weight of 224.22 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 87956003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).