1-O-butyl 3-O-ethyl 2-hydroxy-2-(trifluoromethyl)propanedioate

C10H15F3O5 — CID 156762113

IUPAC1-O-butyl 3-O-ethyl 2-hydroxy-2-(trifluoromethyl)propanedioate
SMILESCCCCOC(=O)C(O)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H15F3O5/c1-3-5-6-18-8(15)9(16,10(11,12)13)7(14)17-4-2/h16H,3-6H2,1-2H3
InChIKeyNSKIEYMVIZBJNW-UHFFFAOYSA-N
MW272.22 g/mol
LogP1.19
Rot. Bonds6

About 1-O-butyl 3-O-ethyl 2-hydroxy-2-(trifluoromethyl)propanedioate

1-O-butyl 3-O-ethyl 2-hydroxy-2-(trifluoromethyl)propanedioate (PubChem CID 156762113) has the molecular formula C10H15F3O5 and a molecular weight of 272.22 g/mol. Its IUPAC name is 1-O-butyl 3-O-ethyl 2-hydroxy-2-(trifluoromethyl)propanedioate.

Molecular Properties

Compound Name1-O-butyl 3-O-ethyl 2-hydroxy-2-(trifluoromethyl)propanedioate
PubChem CID156762113
Molecular FormulaC10H15F3O5
Molecular Weight272.22 g/mol
Exact Mass272.09
IUPAC Name1-O-butyl 3-O-ethyl 2-hydroxy-2-(trifluoromethyl)propanedioate
SMILESCCCCOC(=O)C(O)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H15F3O5/c1-3-5-6-18-8(15)9(16,10(11,12)13)7(14)17-4-2/h16H,3-6H2,1-2H3
InChIKeyNSKIEYMVIZBJNW-UHFFFAOYSA-N
XLogP1.19
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-butyl 3-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
CID 156762079
butyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 11117391
1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate
CID 119025395
1-O-ethyl 3-O-propan-2-yl 2-hydroxy-2-(trifluoromethyl)propanedioate
CID 156762008
butyl 2-amino-3,3,3-trifluoro-2-methylpropanoate
CID 79798085
butyl 2-butanoyl-2-hydroxy-4-oxoheptanoate
CID 87455397
butyl 2-iodo-2-methylpropanoate
CID 87865989
decyl 2,2,3,3,3-pentafluoropropanoate
CID 536957
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
tetracosyl 2,2,2-trifluoroacetate
CID 91692950
dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate
CID 89262436
dihexyl 2,2-difluoropropanedioate
CID 154336764

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-ethyl 2-hydroxy-2-(trifluoromethyl)propanedioate?
The IUPAC name of 1-O-butyl 3-O-ethyl 2-hydroxy-2-(trifluoromethyl)propanedioate (CID 156762113) is 1-O-butyl 3-O-ethyl 2-hydroxy-2-(trifluoromethyl)propanedioate.
What is the SMILES notation for 1-O-butyl 3-O-ethyl 2-hydroxy-2-(trifluoromethyl)propanedioate?
The canonical SMILES for 1-O-butyl 3-O-ethyl 2-hydroxy-2-(trifluoromethyl)propanedioate is CCCCOC(=O)C(O)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of 1-O-butyl 3-O-ethyl 2-hydroxy-2-(trifluoromethyl)propanedioate?
The InChIKey is NSKIEYMVIZBJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O5/c1-3-5-6-18-8(15)9(16,10(11,12)13)7(14)17-4-2/h16H,3-6H2,1-2H3.
What are the key properties of 1-O-butyl 3-O-ethyl 2-hydroxy-2-(trifluoromethyl)propanedioate?
1-O-butyl 3-O-ethyl 2-hydroxy-2-(trifluoromethyl)propanedioate has a molecular weight of 272.22 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 3-O-ethyl 2-hydroxy-2-(trifluoromethyl)propanedioate is sourced from PubChem (CID 156762113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).