[1-(2-fluoro-2-methylbutanoyl)oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2-ethyl-2-fluorobutanoate

C18H28F2O6 — CID 134298027

IUPAC[1-(2-fluoro-2-methylbutanoyl)oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2-ethyl-2-fluorobutanoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(C)(F)CC)OC(=O)C(F)(CC)CC
InChIInChI=1S/C18H28F2O6/c1-7-17(6,19)15(22)25-11-13(10-24-14(21)12(4)5)26-16(23)18(20,8-2)9-3/h13H,4,7-11H2,1-3,5-6H3
InChIKeyUOFBHRBWNRCWJK-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.23
Rot. Bonds11

About [1-(2-fluoro-2-methylbutanoyl)oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2-ethyl-2-fluorobutanoate

[1-(2-fluoro-2-methylbutanoyl)oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2-ethyl-2-fluorobutanoate (PubChem CID 134298027) has the molecular formula C18H28F2O6 and a molecular weight of 378.41 g/mol. Its IUPAC name is [1-(2-fluoro-2-methylbutanoyl)oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2-ethyl-2-fluorobutanoate.

Molecular Properties

Compound Name[1-(2-fluoro-2-methylbutanoyl)oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2-ethyl-2-fluorobutanoate
PubChem CID134298027
Molecular FormulaC18H28F2O6
Molecular Weight378.41 g/mol
Exact Mass378.19
IUPAC Name[1-(2-fluoro-2-methylbutanoyl)oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2-ethyl-2-fluorobutanoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(C)(F)CC)OC(=O)C(F)(CC)CC
InChIInChI=1S/C18H28F2O6/c1-7-17(6,19)15(22)25-11-13(10-24-14(21)12(4)5)26-16(23)18(20,8-2)9-3/h13H,4,7-11H2,1-3,5-6H3
InChIKeyUOFBHRBWNRCWJK-UHFFFAOYSA-N
XLogP3.23
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoro-2-methylbutanoyl)oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2-ethyl-2-fluorobutanoate?
The IUPAC name of [1-(2-fluoro-2-methylbutanoyl)oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2-ethyl-2-fluorobutanoate (CID 134298027) is [1-(2-fluoro-2-methylbutanoyl)oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2-ethyl-2-fluorobutanoate.
What is the SMILES notation for [1-(2-fluoro-2-methylbutanoyl)oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2-ethyl-2-fluorobutanoate?
The canonical SMILES for [1-(2-fluoro-2-methylbutanoyl)oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2-ethyl-2-fluorobutanoate is C=C(C)C(=O)OCC(COC(=O)C(C)(F)CC)OC(=O)C(F)(CC)CC.
What is the InChIKey of [1-(2-fluoro-2-methylbutanoyl)oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2-ethyl-2-fluorobutanoate?
The InChIKey is UOFBHRBWNRCWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2O6/c1-7-17(6,19)15(22)25-11-13(10-24-14(21)12(4)5)26-16(23)18(20,8-2)9-3/h13H,4,7-11H2,1-3,5-6H3.
What are the key properties of [1-(2-fluoro-2-methylbutanoyl)oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2-ethyl-2-fluorobutanoate?
[1-(2-fluoro-2-methylbutanoyl)oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2-ethyl-2-fluorobutanoate has a molecular weight of 378.41 g/mol, XLogP of 3.23, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoro-2-methylbutanoyl)oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2-ethyl-2-fluorobutanoate is sourced from PubChem (CID 134298027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).