ethyl (E)-3-methyl-2-(trifluoromethyl)hex-4-enoate

C10H15F3O2 — CID 10799149

IUPACethyl (E)-3-methyl-2-(trifluoromethyl)hex-4-enoate
SMILESC/C=C/C(C)C(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H15F3O2/c1-4-6-7(3)8(10(11,12)13)9(14)15-5-2/h4,6-8H,5H2,1-3H3/b6-4+
InChIKeyWPLRQXVZNFNDBU-GQCTYLIASA-N
MW224.22 g/mol
LogP2.94
Rot. Bonds4

About ethyl (E)-3-methyl-2-(trifluoromethyl)hex-4-enoate

ethyl (E)-3-methyl-2-(trifluoromethyl)hex-4-enoate (PubChem CID 10799149) has the molecular formula C10H15F3O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is ethyl (E)-3-methyl-2-(trifluoromethyl)hex-4-enoate.

Molecular Properties

Compound Nameethyl (E)-3-methyl-2-(trifluoromethyl)hex-4-enoate
PubChem CID10799149
Molecular FormulaC10H15F3O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Nameethyl (E)-3-methyl-2-(trifluoromethyl)hex-4-enoate
SMILESC/C=C/C(C)C(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H15F3O2/c1-4-6-7(3)8(10(11,12)13)9(14)15-5-2/h4,6-8H,5H2,1-3H3/b6-4+
InChIKeyWPLRQXVZNFNDBU-GQCTYLIASA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 52.94
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 (E)-3-methyl-2-(trifluoromethyl)hex-4-enoate?
The IUPAC name of ethyl (E)-3-methyl-2-(trifluoromethyl)hex-4-enoate (CID 10799149) is ethyl (E)-3-methyl-2-(trifluoromethyl)hex-4-enoate.
What is the SMILES notation for ethyl (E)-3-methyl-2-(trifluoromethyl)hex-4-enoate?
The canonical SMILES for ethyl (E)-3-methyl-2-(trifluoromethyl)hex-4-enoate is C/C=C/C(C)C(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (E)-3-methyl-2-(trifluoromethyl)hex-4-enoate?
The InChIKey is WPLRQXVZNFNDBU-GQCTYLIASA-N. The full InChI is InChI=1S/C10H15F3O2/c1-4-6-7(3)8(10(11,12)13)9(14)15-5-2/h4,6-8H,5H2,1-3H3/b6-4+.
What are the key properties of ethyl (E)-3-methyl-2-(trifluoromethyl)hex-4-enoate?
ethyl (E)-3-methyl-2-(trifluoromethyl)hex-4-enoate has a molecular weight of 224.22 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-methyl-2-(trifluoromethyl)hex-4-enoate is sourced from PubChem (CID 10799149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).