1-O-butyl 3-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate

C11H15F5O5 — CID 156762079

IUPAC1-O-butyl 3-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
SMILESCCCCOC(=O)C(O)(C(=O)OCC)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H15F5O5/c1-3-5-6-21-8(18)9(19,7(17)20-4-2)10(12,13)11(14,15)16/h19H,3-6H2,1-2H3
InChIKeyPZEUQUILOFBLOE-UHFFFAOYSA-N
MW322.23 g/mol
LogP1.82
Rot. Bonds7

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

1-O-butyl 3-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate (PubChem CID 156762079) has the molecular formula C11H15F5O5 and a molecular weight of 322.23 g/mol. Its IUPAC name is 1-O-butyl 3-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate.

Molecular Properties

Compound Name1-O-butyl 3-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
PubChem CID156762079
Molecular FormulaC11H15F5O5
Molecular Weight322.23 g/mol
Exact Mass322.08
IUPAC Name1-O-butyl 3-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
SMILESCCCCOC(=O)C(O)(C(=O)OCC)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H15F5O5/c1-3-5-6-21-8(18)9(19,7(17)20-4-2)10(12,13)11(14,15)16/h19H,3-6H2,1-2H3
InChIKeyPZEUQUILOFBLOE-UHFFFAOYSA-N
XLogP1.82
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 51.82
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-O-butyl 3-O-ethyl 2-hydroxy-2-(trifluoromethyl)propanedioate
CID 156762113
butyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 11117391
pentyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 521107
1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate
CID 119025395
butyl 2-amino-3,3,3-trifluoro-2-methylpropanoate
CID 79798085
(4-butoxy-4-oxobutyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 542340
octyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 86127603
1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91694846
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
dihexyl 2,2-difluoropropanedioate
CID 154336764

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
The IUPAC name of 1-O-butyl 3-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate (CID 156762079) is 1-O-butyl 3-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate.
What is the SMILES notation for 1-O-butyl 3-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
The canonical SMILES for 1-O-butyl 3-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate is CCCCOC(=O)C(O)(C(=O)OCC)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-butyl 3-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
The InChIKey is PZEUQUILOFBLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F5O5/c1-3-5-6-21-8(18)9(19,7(17)20-4-2)10(12,13)11(14,15)16/h19H,3-6H2,1-2H3.
What are the key properties of 1-O-butyl 3-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
1-O-butyl 3-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate has a molecular weight of 322.23 g/mol, XLogP of 1.82, 7 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-(1,1,2,2,2-pentafluoroethyl)propanedioate is sourced from PubChem (CID 156762079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).