ethyl 2-hydroxy-5-methyl-4-methylidene-2-(trifluoromethyl)hexanoate

C11H17F3O3 — CID 162537757

IUPACethyl 2-hydroxy-5-methyl-4-methylidene-2-(trifluoromethyl)hexanoate
SMILESC=C(CC(O)(C(=O)OCC)C(F)(F)F)C(C)C
InChIInChI=1S/C11H17F3O3/c1-5-17-9(15)10(16,11(12,13)14)6-8(4)7(2)3/h7,16H,4-6H2,1-3H3
InChIKeyZXKFDKFSGMPCCA-UHFFFAOYSA-N
MW254.25 g/mol
LogP2.45
Rot. Bonds5

About ethyl 2-hydroxy-5-methyl-4-methylidene-2-(trifluoromethyl)hexanoate

ethyl 2-hydroxy-5-methyl-4-methylidene-2-(trifluoromethyl)hexanoate (PubChem CID 162537757) has the molecular formula C11H17F3O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is ethyl 2-hydroxy-5-methyl-4-methylidene-2-(trifluoromethyl)hexanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-5-methyl-4-methylidene-2-(trifluoromethyl)hexanoate
PubChem CID162537757
Molecular FormulaC11H17F3O3
Molecular Weight254.25 g/mol
Exact Mass254.11
IUPAC Nameethyl 2-hydroxy-5-methyl-4-methylidene-2-(trifluoromethyl)hexanoate
SMILESC=C(CC(O)(C(=O)OCC)C(F)(F)F)C(C)C
InChIInChI=1S/C11H17F3O3/c1-5-17-9(15)10(16,11(12,13)14)6-8(4)7(2)3/h7,16H,4-6H2,1-3H3
InChIKeyZXKFDKFSGMPCCA-UHFFFAOYSA-N
XLogP2.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-hydroxy-4-methoxy-2-(trifluoromethyl)pent-4-enoate
CID 162536869
ethyl (2S)-2-hydroxy-6,6-dimethyl-4-methylidene-2-(trifluoromethyl)heptanoate
CID 134964588
ethyl (2R)-4-(4-ethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
CID 102589699
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
ethyl (2S)-2-amino-3-methyl-2-(trifluoromethyl)butanoate
CID 10846253
diethyl 2-fluoro-2-propan-2-ylpropanedioate
CID 88536481
ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate
CID 15040536
1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(trifluoromethyl)propanedioate
CID 156762008
ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate
CID 15858333
methyl (2R)-2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enoate
CID 26985843
ethyl 2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate
CID 11183768
ethyl (2R,3S)-2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate
CID 93477356

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-5-methyl-4-methylidene-2-(trifluoromethyl)hexanoate?
The IUPAC name of ethyl 2-hydroxy-5-methyl-4-methylidene-2-(trifluoromethyl)hexanoate (CID 162537757) is ethyl 2-hydroxy-5-methyl-4-methylidene-2-(trifluoromethyl)hexanoate.
What is the SMILES notation for ethyl 2-hydroxy-5-methyl-4-methylidene-2-(trifluoromethyl)hexanoate?
The canonical SMILES for ethyl 2-hydroxy-5-methyl-4-methylidene-2-(trifluoromethyl)hexanoate is C=C(CC(O)(C(=O)OCC)C(F)(F)F)C(C)C.
What is the InChIKey of ethyl 2-hydroxy-5-methyl-4-methylidene-2-(trifluoromethyl)hexanoate?
The InChIKey is ZXKFDKFSGMPCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O3/c1-5-17-9(15)10(16,11(12,13)14)6-8(4)7(2)3/h7,16H,4-6H2,1-3H3.
What are the key properties of ethyl 2-hydroxy-5-methyl-4-methylidene-2-(trifluoromethyl)hexanoate?
ethyl 2-hydroxy-5-methyl-4-methylidene-2-(trifluoromethyl)hexanoate has a molecular weight of 254.25 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-5-methyl-4-methylidene-2-(trifluoromethyl)hexanoate is sourced from PubChem (CID 162537757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).