4-O-(1,1,1,2,3,3-hexafluoropropan-2-yl) 1-O-octyl (E)-but-2-enedioate

C15H20F6O4 — CID 19766525

IUPAC4-O-(1,1,1,2,3,3-hexafluoropropan-2-yl) 1-O-octyl (E)-but-2-enedioate
SMILESCCCCCCCCOC(=O)/C=C/C(=O)OC(F)(C(F)F)C(F)(F)F
InChIInChI=1S/C15H20F6O4/c1-2-3-4-5-6-7-10-24-11(22)8-9-12(23)25-14(18,13(16)17)15(19,20)21/h8-9,13H,2-7,10H2,1H3/b9-8+
InChIKeyWGLQTBGMKCJRFO-CMDGGOBGSA-N
MW378.31 g/mol
LogP4.48
Rot. Bonds11

About 4-O-(1,1,1,2,3,3-hexafluoropropan-2-yl) 1-O-octyl (E)-but-2-enedioate

4-O-(1,1,1,2,3,3-hexafluoropropan-2-yl) 1-O-octyl (E)-but-2-enedioate (PubChem CID 19766525) has the molecular formula C15H20F6O4 and a molecular weight of 378.31 g/mol. Its IUPAC name is 4-O-(1,1,1,2,3,3-hexafluoropropan-2-yl) 1-O-octyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(1,1,1,2,3,3-hexafluoropropan-2-yl) 1-O-octyl (E)-but-2-enedioate
PubChem CID19766525
Molecular FormulaC15H20F6O4
Molecular Weight378.31 g/mol
Exact Mass378.13
IUPAC Name4-O-(1,1,1,2,3,3-hexafluoropropan-2-yl) 1-O-octyl (E)-but-2-enedioate
SMILESCCCCCCCCOC(=O)/C=C/C(=O)OC(F)(C(F)F)C(F)(F)F
InChIInChI=1S/C15H20F6O4/c1-2-3-4-5-6-7-10-24-11(22)8-9-12(23)25-14(18,13(16)17)15(19,20)21/h8-9,13H,2-7,10H2,1H3/b9-8+
InChIKeyWGLQTBGMKCJRFO-CMDGGOBGSA-N
XLogP4.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-(1,1,1,2,3,3-hexafluoropropan-2-yl) 1-O-octyl (E)-but-2-enedioate with MolForge

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Related Compounds

1-O-[3-[dimethyl(trimethylsilyloxy)silyl]propyl] 4-O-(1,1,1,2,3,3-hexafluoropropan-2-yl) but-2-enedioate
CID 173346718
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
CID 87328698
CID 87328698
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
diheptyl but-2-enedioate;ethene
CID 173308008
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532

Frequently Asked Questions

What is the IUPAC name of 4-O-(1,1,1,2,3,3-hexafluoropropan-2-yl) 1-O-octyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(1,1,1,2,3,3-hexafluoropropan-2-yl) 1-O-octyl (E)-but-2-enedioate (CID 19766525) is 4-O-(1,1,1,2,3,3-hexafluoropropan-2-yl) 1-O-octyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(1,1,1,2,3,3-hexafluoropropan-2-yl) 1-O-octyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(1,1,1,2,3,3-hexafluoropropan-2-yl) 1-O-octyl (E)-but-2-enedioate is CCCCCCCCOC(=O)/C=C/C(=O)OC(F)(C(F)F)C(F)(F)F.
What is the InChIKey of 4-O-(1,1,1,2,3,3-hexafluoropropan-2-yl) 1-O-octyl (E)-but-2-enedioate?
The InChIKey is WGLQTBGMKCJRFO-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H20F6O4/c1-2-3-4-5-6-7-10-24-11(22)8-9-12(23)25-14(18,13(16)17)15(19,20)21/h8-9,13H,2-7,10H2,1H3/b9-8+.
What are the key properties of 4-O-(1,1,1,2,3,3-hexafluoropropan-2-yl) 1-O-octyl (E)-but-2-enedioate?
4-O-(1,1,1,2,3,3-hexafluoropropan-2-yl) 1-O-octyl (E)-but-2-enedioate has a molecular weight of 378.31 g/mol, XLogP of 4.48, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1,1,1,2,3,3-hexafluoropropan-2-yl) 1-O-octyl (E)-but-2-enedioate is sourced from PubChem (CID 19766525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).