ethyl (2S)-2-hydroxy-3-methyl-4-phenyl-2-(trifluoromethyl)pent-4-enoate

C15H17F3O3 — CID 134943694

IUPACethyl (2S)-2-hydroxy-3-methyl-4-phenyl-2-(trifluoromethyl)pent-4-enoate
SMILESC=C(c1ccccc1)C(C)[C@](O)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C15H17F3O3/c1-4-21-13(19)14(20,15(16,17)18)11(3)10(2)12-8-6-5-7-9-12/h5-9,11,20H,2,4H2,1,3H3/t11?,14-/m0/s1
InChIKeyKOGCCLOQXDZJJV-IAXJKZSUSA-N
MW302.29 g/mol
LogP3.19
Rot. Bonds5

About ethyl (2S)-2-hydroxy-3-methyl-4-phenyl-2-(trifluoromethyl)pent-4-enoate

ethyl (2S)-2-hydroxy-3-methyl-4-phenyl-2-(trifluoromethyl)pent-4-enoate (PubChem CID 134943694) has the molecular formula C15H17F3O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is ethyl (2S)-2-hydroxy-3-methyl-4-phenyl-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl (2S)-2-hydroxy-3-methyl-4-phenyl-2-(trifluoromethyl)pent-4-enoate
PubChem CID134943694
Molecular FormulaC15H17F3O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Nameethyl (2S)-2-hydroxy-3-methyl-4-phenyl-2-(trifluoromethyl)pent-4-enoate
SMILESC=C(c1ccccc1)C(C)[C@](O)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C15H17F3O3/c1-4-21-13(19)14(20,15(16,17)18)11(3)10(2)12-8-6-5-7-9-12/h5-9,11,20H,2,4H2,1,3H3/t11?,14-/m0/s1
InChIKeyKOGCCLOQXDZJJV-IAXJKZSUSA-N
XLogP3.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl phenyllactate, (+-)-
CID 6429708
Mosher's acid
CID 86531
Ethyl (R)-2-hydroxy-4-phenylbutyrate
CID 2733848
Methyl 2-hydroxy-3-phenylpropanoate
CID 518800
(S)-methyl 2-hydroxy-3-phenylpropanoate
CID 5289077
Glycidic acid, 2-(3-(alpha,alpha,alpha-trifluoro-m-tolyl)propyl)-, ethyl ester
CID 54215
(R)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic acid
CID 2723917
alpha-Methoxy-alpha-trifluoromethylphenylacetic acid, (-)-
CID 6992788
3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-(4-methylphenyl)propanoic acid
CID 3129813
5-Phenylpentyl 2-hydroxybutanoate
CID 71450083
5-phenylpentyl (2S)-2-hydroxybutanoate
CID 71450084
Isobutyric acid, alpha-hydroxy-, 2-phenylethyl ester
CID 25129

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-hydroxy-3-methyl-4-phenyl-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of ethyl (2S)-2-hydroxy-3-methyl-4-phenyl-2-(trifluoromethyl)pent-4-enoate (CID 134943694) is ethyl (2S)-2-hydroxy-3-methyl-4-phenyl-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for ethyl (2S)-2-hydroxy-3-methyl-4-phenyl-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for ethyl (2S)-2-hydroxy-3-methyl-4-phenyl-2-(trifluoromethyl)pent-4-enoate is C=C(c1ccccc1)C(C)[C@](O)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-hydroxy-3-methyl-4-phenyl-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is KOGCCLOQXDZJJV-IAXJKZSUSA-N. The full InChI is InChI=1S/C15H17F3O3/c1-4-21-13(19)14(20,15(16,17)18)11(3)10(2)12-8-6-5-7-9-12/h5-9,11,20H,2,4H2,1,3H3/t11?,14-/m0/s1.
What are the key properties of ethyl (2S)-2-hydroxy-3-methyl-4-phenyl-2-(trifluoromethyl)pent-4-enoate?
ethyl (2S)-2-hydroxy-3-methyl-4-phenyl-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 302.29 g/mol, XLogP of 3.19, 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-3-methyl-4-phenyl-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 134943694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).