ethyl 3-hydroxy-3-(trifluoromethyl)hex-5-enoate

C9H13F3O3 — CID 11322093

IUPACethyl 3-hydroxy-3-(trifluoromethyl)hex-5-enoate
SMILESC=CCC(O)(CC(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-3-5-8(14,9(10,11)12)6-7(13)15-4-2/h3,14H,1,4-6H2,2H3
InChIKeyJKJWLTNJCKCUCA-UHFFFAOYSA-N
MW226.19 g/mol
LogP1.81
Rot. Bonds5

About ethyl 3-hydroxy-3-(trifluoromethyl)hex-5-enoate

ethyl 3-hydroxy-3-(trifluoromethyl)hex-5-enoate (PubChem CID 11322093) has the molecular formula C9H13F3O3 and a molecular weight of 226.19 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-(trifluoromethyl)hex-5-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-(trifluoromethyl)hex-5-enoate
PubChem CID11322093
Molecular FormulaC9H13F3O3
Molecular Weight226.19 g/mol
Exact Mass226.08
IUPAC Nameethyl 3-hydroxy-3-(trifluoromethyl)hex-5-enoate
SMILESC=CCC(O)(CC(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-3-5-8(14,9(10,11)12)6-7(13)15-4-2/h3,14H,1,4-6H2,2H3
InChIKeyJKJWLTNJCKCUCA-UHFFFAOYSA-N
XLogP1.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 51.81
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 3-hydroxy-3-(trifluoromethyl)hex-5-enoate?
The IUPAC name of ethyl 3-hydroxy-3-(trifluoromethyl)hex-5-enoate (CID 11322093) is ethyl 3-hydroxy-3-(trifluoromethyl)hex-5-enoate.
What is the SMILES notation for ethyl 3-hydroxy-3-(trifluoromethyl)hex-5-enoate?
The canonical SMILES for ethyl 3-hydroxy-3-(trifluoromethyl)hex-5-enoate is C=CCC(O)(CC(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 3-hydroxy-3-(trifluoromethyl)hex-5-enoate?
The InChIKey is JKJWLTNJCKCUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3/c1-3-5-8(14,9(10,11)12)6-7(13)15-4-2/h3,14H,1,4-6H2,2H3.
What are the key properties of ethyl 3-hydroxy-3-(trifluoromethyl)hex-5-enoate?
ethyl 3-hydroxy-3-(trifluoromethyl)hex-5-enoate has a molecular weight of 226.19 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-(trifluoromethyl)hex-5-enoate is sourced from PubChem (CID 11322093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).