[3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]-2-methylbutan-2-yl] but-3-enoate

C15H13F13O4 — CID 121401313

IUPAC[3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]-2-methylbutan-2-yl] but-3-enoate
SMILESC=CCC(=O)OC(C)(C)C(F)(OC(F)(F)C(F)(OC(F)(F)C(=C)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H13F13O4/c1-5-6-8(29)30-9(3,4)11(19,13(21,22)23)32-15(27,28)12(20,14(24,25)26)31-10(17,18)7(2)16/h5H,1-2,6H2,3-4H3
InChIKeyAGZSSSMDIZJQPE-UHFFFAOYSA-N
MW504.24 g/mol
LogP6.04
Rot. Bonds10

About [3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]-2-methylbutan-2-yl] but-3-enoate

[3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]-2-methylbutan-2-yl] but-3-enoate (PubChem CID 121401313) has the molecular formula C15H13F13O4 and a molecular weight of 504.24 g/mol. Its IUPAC name is [3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]-2-methylbutan-2-yl] but-3-enoate.

Molecular Properties

Compound Name[3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]-2-methylbutan-2-yl] but-3-enoate
PubChem CID121401313
Molecular FormulaC15H13F13O4
Molecular Weight504.24 g/mol
Exact Mass504.06
IUPAC Name[3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]-2-methylbutan-2-yl] but-3-enoate
SMILESC=CCC(=O)OC(C)(C)C(F)(OC(F)(F)C(F)(OC(F)(F)C(=C)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H13F13O4/c1-5-6-8(29)30-9(3,4)11(19,13(21,22)23)32-15(27,28)12(20,14(24,25)26)31-10(17,18)7(2)16/h5H,1-2,6H2,3-4H3
InChIKeyAGZSSSMDIZJQPE-UHFFFAOYSA-N
XLogP6.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.24
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]-2-methylbutan-2-yl] but-3-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]-2-methylbutan-2-yl] but-3-enoate?
The IUPAC name of [3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]-2-methylbutan-2-yl] but-3-enoate (CID 121401313) is [3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]-2-methylbutan-2-yl] but-3-enoate.
What is the SMILES notation for [3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]-2-methylbutan-2-yl] but-3-enoate?
The canonical SMILES for [3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]-2-methylbutan-2-yl] but-3-enoate is C=CCC(=O)OC(C)(C)C(F)(OC(F)(F)C(F)(OC(F)(F)C(=C)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]-2-methylbutan-2-yl] but-3-enoate?
The InChIKey is AGZSSSMDIZJQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F13O4/c1-5-6-8(29)30-9(3,4)11(19,13(21,22)23)32-15(27,28)12(20,14(24,25)26)31-10(17,18)7(2)16/h5H,1-2,6H2,3-4H3.
What are the key properties of [3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]-2-methylbutan-2-yl] but-3-enoate?
[3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]-2-methylbutan-2-yl] but-3-enoate has a molecular weight of 504.24 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]-2-methylbutan-2-yl] but-3-enoate is sourced from PubChem (CID 121401313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).