ethyl (2S)-2-hydroxy-4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate

C10H15F3O3 — CID 143707795

IUPACethyl (2S)-2-hydroxy-4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate
SMILESC=C(C)C[C@](O)(CC(F)(F)F)C(=O)OCC
InChIInChI=1S/C10H15F3O3/c1-4-16-8(14)9(15,5-7(2)3)6-10(11,12)13/h15H,2,4-6H2,1,3H3/t9-/m0/s1
InChIKeyRQZXNRDFUXZKSD-VIFPVBQESA-N
MW240.22 g/mol
LogP2.20
Rot. Bonds5

About ethyl (2S)-2-hydroxy-4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate

ethyl (2S)-2-hydroxy-4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate (PubChem CID 143707795) has the molecular formula C10H15F3O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is ethyl (2S)-2-hydroxy-4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl (2S)-2-hydroxy-4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate
PubChem CID143707795
Molecular FormulaC10H15F3O3
Molecular Weight240.22 g/mol
Exact Mass240.10
IUPAC Nameethyl (2S)-2-hydroxy-4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate
SMILESC=C(C)C[C@](O)(CC(F)(F)F)C(=O)OCC
InChIInChI=1S/C10H15F3O3/c1-4-16-8(14)9(15,5-7(2)3)6-10(11,12)13/h15H,2,4-6H2,1,3H3/t9-/m0/s1
InChIKeyRQZXNRDFUXZKSD-VIFPVBQESA-N
XLogP2.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 52.20
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 (2S)-2-hydroxy-4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate?
The IUPAC name of ethyl (2S)-2-hydroxy-4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate (CID 143707795) is ethyl (2S)-2-hydroxy-4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate.
What is the SMILES notation for ethyl (2S)-2-hydroxy-4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate?
The canonical SMILES for ethyl (2S)-2-hydroxy-4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate is C=C(C)C[C@](O)(CC(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-hydroxy-4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate?
The InChIKey is RQZXNRDFUXZKSD-VIFPVBQESA-N. The full InChI is InChI=1S/C10H15F3O3/c1-4-16-8(14)9(15,5-7(2)3)6-10(11,12)13/h15H,2,4-6H2,1,3H3/t9-/m0/s1.
What are the key properties of ethyl (2S)-2-hydroxy-4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate?
ethyl (2S)-2-hydroxy-4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate has a molecular weight of 240.22 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-hydroxy-4-methyl-2-(2,2,2-trifluoroethyl)pent-4-enoate is sourced from PubChem (CID 143707795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).