ethyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate

C11H17F3O3 — CID 11550600

IUPACethyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate
SMILESCCC/C=C/CC(O)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C11H17F3O3/c1-3-5-6-7-8-10(16,11(12,13)14)9(15)17-4-2/h6-7,16H,3-5,8H2,1-2H3/b7-6+
InChIKeyYQMPQGYEUDEBGZ-VOTSOKGWSA-N
MW254.25 g/mol
LogP2.59
Rot. Bonds6

About ethyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate

ethyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate (PubChem CID 11550600) has the molecular formula C11H17F3O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is ethyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate
PubChem CID11550600
Molecular FormulaC11H17F3O3
Molecular Weight254.25 g/mol
Exact Mass254.11
IUPAC Nameethyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate
SMILESCCC/C=C/CC(O)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C11H17F3O3/c1-3-5-6-7-8-10(16,11(12,13)14)9(15)17-4-2/h6-7,16H,3-5,8H2,1-2H3/b7-6+
InChIKeyYQMPQGYEUDEBGZ-VOTSOKGWSA-N
XLogP2.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.59
H-Bond Donors ≤ 51
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 ethyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate?
The IUPAC name of ethyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate (CID 11550600) is ethyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate.
What is the SMILES notation for ethyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate?
The canonical SMILES for ethyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate is CCC/C=C/CC(O)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate?
The InChIKey is YQMPQGYEUDEBGZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H17F3O3/c1-3-5-6-7-8-10(16,11(12,13)14)9(15)17-4-2/h6-7,16H,3-5,8H2,1-2H3/b7-6+.
What are the key properties of ethyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate?
ethyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate has a molecular weight of 254.25 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate is sourced from PubChem (CID 11550600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).