ethyl 2-hydroxy-2-(trifluoromethyl)hex-4-enoate

C9H13F3O3 — CID 141205304

IUPACethyl 2-hydroxy-2-(trifluoromethyl)hex-4-enoate
SMILESCC=CCC(O)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-3-5-6-8(14,9(10,11)12)7(13)15-4-2/h3,5,14H,4,6H2,1-2H3
InChIKeyLSPLJKPEJCMSPS-UHFFFAOYSA-N
MW226.19 g/mol
LogP1.81
Rot. Bonds4

About ethyl 2-hydroxy-2-(trifluoromethyl)hex-4-enoate

ethyl 2-hydroxy-2-(trifluoromethyl)hex-4-enoate (PubChem CID 141205304) has the molecular formula C9H13F3O3 and a molecular weight of 226.19 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-(trifluoromethyl)hex-4-enoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-(trifluoromethyl)hex-4-enoate
PubChem CID141205304
Molecular FormulaC9H13F3O3
Molecular Weight226.19 g/mol
Exact Mass226.08
IUPAC Nameethyl 2-hydroxy-2-(trifluoromethyl)hex-4-enoate
SMILESCC=CCC(O)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-3-5-6-8(14,9(10,11)12)7(13)15-4-2/h3,5,14H,4,6H2,1-2H3
InChIKeyLSPLJKPEJCMSPS-UHFFFAOYSA-N
XLogP1.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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 2-hydroxy-2-(trifluoromethyl)hex-4-enoate?
The IUPAC name of ethyl 2-hydroxy-2-(trifluoromethyl)hex-4-enoate (CID 141205304) is ethyl 2-hydroxy-2-(trifluoromethyl)hex-4-enoate.
What is the SMILES notation for ethyl 2-hydroxy-2-(trifluoromethyl)hex-4-enoate?
The canonical SMILES for ethyl 2-hydroxy-2-(trifluoromethyl)hex-4-enoate is CC=CCC(O)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-hydroxy-2-(trifluoromethyl)hex-4-enoate?
The InChIKey is LSPLJKPEJCMSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3/c1-3-5-6-8(14,9(10,11)12)7(13)15-4-2/h3,5,14H,4,6H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-2-(trifluoromethyl)hex-4-enoate?
ethyl 2-hydroxy-2-(trifluoromethyl)hex-4-enoate has a molecular weight of 226.19 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-(trifluoromethyl)hex-4-enoate is sourced from PubChem (CID 141205304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).