1-O-ethyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate

C12H18F4O4 — CID 91734908

IUPAC1-O-ethyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate
SMILESCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C12H18F4O4/c1-4-11(5-2,9(17)19-6-3)10(18)20-7-12(15,16)8(13)14/h8H,4-7H2,1-3H3
InChIKeyVSXKDZXOSMMMKI-UHFFFAOYSA-N
MW302.26 g/mol
LogP2.80
Rot. Bonds8

About 1-O-ethyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate

1-O-ethyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate (PubChem CID 91734908) has the molecular formula C12H18F4O4 and a molecular weight of 302.26 g/mol. Its IUPAC name is 1-O-ethyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate
PubChem CID91734908
Molecular FormulaC12H18F4O4
Molecular Weight302.26 g/mol
Exact Mass302.11
IUPAC Name1-O-ethyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate
SMILESCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C12H18F4O4/c1-4-11(5-2,9(17)19-6-3)10(18)20-7-12(15,16)8(13)14/h8H,4-7H2,1-3H3
InChIKeyVSXKDZXOSMMMKI-UHFFFAOYSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-pentadecyl 2,2-diethylpropanedioate
CID 91741855
diethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-ethylpropanedioate
CID 88990098
ethyl 2,2-diethyl-3-oxohexanoate
CID 79554776
diethyl 2-ethyl-2-(4,4,4-trifluorobutyl)propanedioate
CID 103973022
1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate
CID 119025395
3-O-(2-ethoxyethyl) 1-O-ethyl 2,2-diethylpropanedioate
CID 91696123
2-ethoxycarbonyl-2-ethyl-5,5,5-trifluoro-4-hydroxypentanoic acid
CID 103974538
1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2,2-diethylpropanedioate
CID 91693711
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentadecyl 2,2-diethylpropanedioate
CID 91743763
ethyl 2-(difluoromethyl)-2-ethyl-3-oxobutanoate
CID 154367287
ethyl 2,2-difluoro-2-(1,1,2,2-tetrafluoroethoxy)acetate
CID 13141610
(1-methylcyclohexyl) 2,2-dimethylbutanoate;2,2,3,3-tetrafluoropropyl 2,2-dimethylbutanoate
CID 90942057

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate (CID 91734908) is 1-O-ethyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate is CCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 1-O-ethyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate?
The InChIKey is VSXKDZXOSMMMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F4O4/c1-4-11(5-2,9(17)19-6-3)10(18)20-7-12(15,16)8(13)14/h8H,4-7H2,1-3H3.
What are the key properties of 1-O-ethyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate?
1-O-ethyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate has a molecular weight of 302.26 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91734908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).