ethyl 2-hydroxy-2-(trifluoromethyl)oct-3-ynoate

C11H15F3O3 — CID 14642906

IUPACethyl 2-hydroxy-2-(trifluoromethyl)oct-3-ynoate
SMILESCCCCC#CC(O)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C11H15F3O3/c1-3-5-6-7-8-10(16,11(12,13)14)9(15)17-4-2/h16H,3-6H2,1-2H3
InChIKeyWWYFDVMHGOZWSP-UHFFFAOYSA-N
MW252.23 g/mol
LogP2.04
Rot. Bonds4

About ethyl 2-hydroxy-2-(trifluoromethyl)oct-3-ynoate

ethyl 2-hydroxy-2-(trifluoromethyl)oct-3-ynoate (PubChem CID 14642906) has the molecular formula C11H15F3O3 and a molecular weight of 252.23 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-(trifluoromethyl)oct-3-ynoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-(trifluoromethyl)oct-3-ynoate
PubChem CID14642906
Molecular FormulaC11H15F3O3
Molecular Weight252.23 g/mol
Exact Mass252.10
IUPAC Nameethyl 2-hydroxy-2-(trifluoromethyl)oct-3-ynoate
SMILESCCCCC#CC(O)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C11H15F3O3/c1-3-5-6-7-8-10(16,11(12,13)14)9(15)17-4-2/h16H,3-6H2,1-2H3
InChIKeyWWYFDVMHGOZWSP-UHFFFAOYSA-N
XLogP2.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-(trifluoromethyl)oct-3-ynoate?
The IUPAC name of ethyl 2-hydroxy-2-(trifluoromethyl)oct-3-ynoate (CID 14642906) is ethyl 2-hydroxy-2-(trifluoromethyl)oct-3-ynoate.
What is the SMILES notation for ethyl 2-hydroxy-2-(trifluoromethyl)oct-3-ynoate?
The canonical SMILES for ethyl 2-hydroxy-2-(trifluoromethyl)oct-3-ynoate is CCCCC#CC(O)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-hydroxy-2-(trifluoromethyl)oct-3-ynoate?
The InChIKey is WWYFDVMHGOZWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O3/c1-3-5-6-7-8-10(16,11(12,13)14)9(15)17-4-2/h16H,3-6H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-2-(trifluoromethyl)oct-3-ynoate?
ethyl 2-hydroxy-2-(trifluoromethyl)oct-3-ynoate has a molecular weight of 252.23 g/mol, XLogP of 2.04, 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)oct-3-ynoate is sourced from PubChem (CID 14642906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).