ethyl 2-hydroxy-4-methoxy-2-(trifluoromethyl)pent-4-enoate

C9H13F3O4 — CID 162536869

IUPACethyl 2-hydroxy-4-methoxy-2-(trifluoromethyl)pent-4-enoate
SMILESC=C(CC(O)(C(=O)OCC)C(F)(F)F)OC
InChIInChI=1S/C9H13F3O4/c1-4-16-7(13)8(14,9(10,11)12)5-6(2)15-3/h14H,2,4-5H2,1,3H3
InChIKeyVXCXTZQYEPSLKM-UHFFFAOYSA-N
MW242.19 g/mol
LogP1.39
Rot. Bonds5

About ethyl 2-hydroxy-4-methoxy-2-(trifluoromethyl)pent-4-enoate

ethyl 2-hydroxy-4-methoxy-2-(trifluoromethyl)pent-4-enoate (PubChem CID 162536869) has the molecular formula C9H13F3O4 and a molecular weight of 242.19 g/mol. Its IUPAC name is ethyl 2-hydroxy-4-methoxy-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-4-methoxy-2-(trifluoromethyl)pent-4-enoate
PubChem CID162536869
Molecular FormulaC9H13F3O4
Molecular Weight242.19 g/mol
Exact Mass242.08
IUPAC Nameethyl 2-hydroxy-4-methoxy-2-(trifluoromethyl)pent-4-enoate
SMILESC=C(CC(O)(C(=O)OCC)C(F)(F)F)OC
InChIInChI=1S/C9H13F3O4/c1-4-16-7(13)8(14,9(10,11)12)5-6(2)15-3/h14H,2,4-5H2,1,3H3
InChIKeyVXCXTZQYEPSLKM-UHFFFAOYSA-N
XLogP1.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-hydroxy-5-methyl-4-methylidene-2-(trifluoromethyl)hexanoate
CID 162537757
ethyl (2S)-2-hydroxy-6,6-dimethyl-4-methylidene-2-(trifluoromethyl)heptanoate
CID 134964588
methyl (2R)-2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enoate
CID 26985843
ethyl (2R)-4-(4-ethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
CID 102589699
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate
CID 15040536
ethyl 2-hydroxy-4-(2-methoxy-5-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate
CID 19578934
diethyl 2-hydroxy-2-(3,3,3-trifluoro-2-oxopropyl)propanedioate
CID 174437324
ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-hydroxypropanoate
CID 7037438
ethyl (2S)-4-(4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
CID 7028451

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-4-methoxy-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of ethyl 2-hydroxy-4-methoxy-2-(trifluoromethyl)pent-4-enoate (CID 162536869) is ethyl 2-hydroxy-4-methoxy-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for ethyl 2-hydroxy-4-methoxy-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for ethyl 2-hydroxy-4-methoxy-2-(trifluoromethyl)pent-4-enoate is C=C(CC(O)(C(=O)OCC)C(F)(F)F)OC.
What is the InChIKey of ethyl 2-hydroxy-4-methoxy-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is VXCXTZQYEPSLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O4/c1-4-16-7(13)8(14,9(10,11)12)5-6(2)15-3/h14H,2,4-5H2,1,3H3.
What are the key properties of ethyl 2-hydroxy-4-methoxy-2-(trifluoromethyl)pent-4-enoate?
ethyl 2-hydroxy-4-methoxy-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 242.19 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-4-methoxy-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 162536869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).