methyl 2-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)methyl]butanoate

C12H21F3O4 — CID 130433106

IUPACmethyl 2-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)methyl]butanoate
SMILESCCC(C)(COCCC(C)(O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C12H21F3O4/c1-5-10(2,9(16)18-4)8-19-7-6-11(3,17)12(13,14)15/h17H,5-8H2,1-4H3
InChIKeyODFUQAHTSQALHN-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.30
Rot. Bonds7

About methyl 2-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)methyl]butanoate

methyl 2-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)methyl]butanoate (PubChem CID 130433106) has the molecular formula C12H21F3O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is methyl 2-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)methyl]butanoate
PubChem CID130433106
Molecular FormulaC12H21F3O4
Molecular Weight286.29 g/mol
Exact Mass286.14
IUPAC Namemethyl 2-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)methyl]butanoate
SMILESCCC(C)(COCCC(C)(O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C12H21F3O4/c1-5-10(2,9(16)18-4)8-19-7-6-11(3,17)12(13,14)15/h17H,5-8H2,1-4H3
InChIKeyODFUQAHTSQALHN-UHFFFAOYSA-N
XLogP2.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)methyl]butanoate with MolForge

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Related Compounds

butyl 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]butanoate
CID 90379756
methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 20742589
methyl 2-(5-cyanopentoxymethyl)-2-methylbutanoate
CID 91375831
methyl 2-amino-2-methyl-4-(3,3,3-trifluoropropoxy)butanoate
CID 82956754
methyl 2-(aminomethyl)-2-methyl-4-propoxybutanoate
CID 106487837
methyl 2-(aminomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentanoate
CID 106487872
methyl (2S)-2-ethyl-2-methyl-3-oxobutanoate
CID 131227877
methyl 2-amino-3-(3,3-dimethylbutoxy)-2-methylpropanoate
CID 66226341
ethyl 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]butanoate
CID 58175806
4-(2-hydroxyethoxy)-2-methoxycarbonyl-2-methylbutanoic acid
CID 114899523
methyl 3-butoxy-2,2-dimethylpropanoate
CID 79623220
methyl 2,2-difluoro-3-methoxypropanoate
CID 2769543

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)methyl]butanoate?
The IUPAC name of methyl 2-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)methyl]butanoate (CID 130433106) is methyl 2-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)methyl]butanoate.
What is the SMILES notation for methyl 2-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)methyl]butanoate?
The canonical SMILES for methyl 2-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)methyl]butanoate is CCC(C)(COCCC(C)(O)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)methyl]butanoate?
The InChIKey is ODFUQAHTSQALHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O4/c1-5-10(2,9(16)18-4)8-19-7-6-11(3,17)12(13,14)15/h17H,5-8H2,1-4H3.
What are the key properties of methyl 2-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)methyl]butanoate?
methyl 2-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)methyl]butanoate has a molecular weight of 286.29 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)methyl]butanoate is sourced from PubChem (CID 130433106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).