2,2,2-trifluoroethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate

C10H13F3O4 — CID 71606330

IUPAC2,2,2-trifluoroethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
SMILESC=C[C@@H](C)[C@](O)(C(C)=O)C(=O)OCC(F)(F)F
InChIInChI=1S/C10H13F3O4/c1-4-6(2)10(16,7(3)14)8(15)17-5-9(11,12)13/h4,6,16H,1,5H2,2-3H3/t6-,10+/m1/s1
InChIKeyNUCIQTBKBJSGHM-LDWIPMOCSA-N
MW254.20 g/mol
LogP1.23
Rot. Bonds5

About 2,2,2-trifluoroethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate

2,2,2-trifluoroethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate (PubChem CID 71606330) has the molecular formula C10H13F3O4 and a molecular weight of 254.20 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
PubChem CID71606330
Molecular FormulaC10H13F3O4
Molecular Weight254.20 g/mol
Exact Mass254.08
IUPAC Name2,2,2-trifluoroethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
SMILESC=C[C@@H](C)[C@](O)(C(C)=O)C(=O)OCC(F)(F)F
InChIInChI=1S/C10H13F3O4/c1-4-6(2)10(16,7(3)14)8(15)17-5-9(11,12)13/h4,6,16H,1,5H2,2-3H3/t6-,10+/m1/s1
InChIKeyNUCIQTBKBJSGHM-LDWIPMOCSA-N
XLogP1.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroethyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
CID 102490553
methyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
CID 102490551
methyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
CID 71606328
2-methoxyethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
CID 71606331
Methyl 2-acetyl-2-hydroxypent-4-enoate
CID 11041168
2-methoxyethyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
CID 102490554

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate?
The IUPAC name of 2,2,2-trifluoroethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate (CID 71606330) is 2,2,2-trifluoroethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate?
The canonical SMILES for 2,2,2-trifluoroethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate is C=C[C@@H](C)[C@](O)(C(C)=O)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate?
The InChIKey is NUCIQTBKBJSGHM-LDWIPMOCSA-N. The full InChI is InChI=1S/C10H13F3O4/c1-4-6(2)10(16,7(3)14)8(15)17-5-9(11,12)13/h4,6,16H,1,5H2,2-3H3/t6-,10+/m1/s1.
What are the key properties of 2,2,2-trifluoroethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate?
2,2,2-trifluoroethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate has a molecular weight of 254.20 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate is sourced from PubChem (CID 71606330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).