ethyl 2-methyl-2-(trifluoromethyl)hex-5-enoate

C10H15F3O2 — CID 59378112

IUPACethyl 2-methyl-2-(trifluoromethyl)hex-5-enoate
SMILESC=CCCC(C)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H15F3O2/c1-4-6-7-9(3,10(11,12)13)8(14)15-5-2/h4H,1,5-7H2,2-3H3
InChIKeySORQOZYUMALVMX-UHFFFAOYSA-N
MW224.22 g/mol
LogP3.08
Rot. Bonds5

About ethyl 2-methyl-2-(trifluoromethyl)hex-5-enoate

ethyl 2-methyl-2-(trifluoromethyl)hex-5-enoate (PubChem CID 59378112) has the molecular formula C10H15F3O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is ethyl 2-methyl-2-(trifluoromethyl)hex-5-enoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(trifluoromethyl)hex-5-enoate
PubChem CID59378112
Molecular FormulaC10H15F3O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Nameethyl 2-methyl-2-(trifluoromethyl)hex-5-enoate
SMILESC=CCCC(C)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H15F3O2/c1-4-6-7-9(3,10(11,12)13)8(14)15-5-2/h4H,1,5-7H2,2-3H3
InChIKeySORQOZYUMALVMX-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 ethyl 2-methyl-2-(trifluoromethyl)hex-5-enoate?
The IUPAC name of ethyl 2-methyl-2-(trifluoromethyl)hex-5-enoate (CID 59378112) is ethyl 2-methyl-2-(trifluoromethyl)hex-5-enoate.
What is the SMILES notation for ethyl 2-methyl-2-(trifluoromethyl)hex-5-enoate?
The canonical SMILES for ethyl 2-methyl-2-(trifluoromethyl)hex-5-enoate is C=CCCC(C)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-methyl-2-(trifluoromethyl)hex-5-enoate?
The InChIKey is SORQOZYUMALVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O2/c1-4-6-7-9(3,10(11,12)13)8(14)15-5-2/h4H,1,5-7H2,2-3H3.
What are the key properties of ethyl 2-methyl-2-(trifluoromethyl)hex-5-enoate?
ethyl 2-methyl-2-(trifluoromethyl)hex-5-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 ethyl 2-methyl-2-(trifluoromethyl)hex-5-enoate is sourced from PubChem (CID 59378112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).