2-[2-[difluoro-(1,1,1,2-tetrafluoro-3-oxohex-5-en-2-yl)oxymethyl]-1,1,3,3-tetrafluoro-2-methyl-3-(1,1,1-trifluoro-3-oxohex-5-en-2-yl)oxypropoxy]-1,1,1,2-tetrafluorohex-5-en-3-one

C23H19F17O6 — CID 58122163

IUPAC2-[2-[difluoro-(1,1,1,2-tetrafluoro-3-oxohex-5-en-2-yl)oxymethyl]-1,1,3,3-tetrafluoro-2-methyl-3-(1,1,1-trifluoro-3-oxohex-5-en-2-yl)oxypropoxy]-1,1,1,2-tetrafluorohex-5-en-3-one
SMILESC=CCC(=O)C(OC(F)(F)C(C)(C(F)(F)OC(F)(C(=O)CC=C)C(F)(F)F)C(F)(F)OC(F)(C(=O)CC=C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H19F17O6/c1-5-8-11(41)14(18(26,27)28)44-21(35,36)15(4,22(37,38)45-16(24,19(29,30)31)12(42)9-6-2)23(39,40)46-17(25,20(32,33)34)13(43)10-7-3/h5-7,14H,1-3,8-10H2,4H3
InChIKeyCUEAGLKSNDEOFM-UHFFFAOYSA-N
MW714.36 g/mol
LogP7.64
Rot. Bonds18

About 2-[2-[difluoro-(1,1,1,2-tetrafluoro-3-oxohex-5-en-2-yl)oxymethyl]-1,1,3,3-tetrafluoro-2-methyl-3-(1,1,1-trifluoro-3-oxohex-5-en-2-yl)oxypropoxy]-1,1,1,2-tetrafluorohex-5-en-3-one

2-[2-[difluoro-(1,1,1,2-tetrafluoro-3-oxohex-5-en-2-yl)oxymethyl]-1,1,3,3-tetrafluoro-2-methyl-3-(1,1,1-trifluoro-3-oxohex-5-en-2-yl)oxypropoxy]-1,1,1,2-tetrafluorohex-5-en-3-one (PubChem CID 58122163) has the molecular formula C23H19F17O6 and a molecular weight of 714.36 g/mol. Its IUPAC name is 2-[2-[difluoro-(1,1,1,2-tetrafluoro-3-oxohex-5-en-2-yl)oxymethyl]-1,1,3,3-tetrafluoro-2-methyl-3-(1,1,1-trifluoro-3-oxohex-5-en-2-yl)oxypropoxy]-1,1,1,2-tetrafluorohex-5-en-3-one.

Molecular Properties

Compound Name2-[2-[difluoro-(1,1,1,2-tetrafluoro-3-oxohex-5-en-2-yl)oxymethyl]-1,1,3,3-tetrafluoro-2-methyl-3-(1,1,1-trifluoro-3-oxohex-5-en-2-yl)oxypropoxy]-1,1,1,2-tetrafluorohex-5-en-3-one
PubChem CID58122163
Molecular FormulaC23H19F17O6
Molecular Weight714.36 g/mol
Exact Mass714.09
IUPAC Name2-[2-[difluoro-(1,1,1,2-tetrafluoro-3-oxohex-5-en-2-yl)oxymethyl]-1,1,3,3-tetrafluoro-2-methyl-3-(1,1,1-trifluoro-3-oxohex-5-en-2-yl)oxypropoxy]-1,1,1,2-tetrafluorohex-5-en-3-one
SMILESC=CCC(=O)C(OC(F)(F)C(C)(C(F)(F)OC(F)(C(=O)CC=C)C(F)(F)F)C(F)(F)OC(F)(C(=O)CC=C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H19F17O6/c1-5-8-11(41)14(18(26,27)28)44-21(35,36)15(4,22(37,38)45-16(24,19(29,30)31)12(42)9-6-2)23(39,40)46-17(25,20(32,33)34)13(43)10-7-3/h5-7,14H,1-3,8-10H2,4H3
InChIKeyCUEAGLKSNDEOFM-UHFFFAOYSA-N
XLogP7.64
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.36
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[difluoro-(1,1,1,2-tetrafluoro-3-oxohex-5-en-2-yl)oxymethyl]-1,1,3,3-tetrafluoro-2-methyl-3-(1,1,1-trifluoro-3-oxohex-5-en-2-yl)oxypropoxy]-1,1,1,2-tetrafluorohex-5-en-3-one with MolForge

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Related Compounds

5,5-dimethylhept-1-en-4-one
CID 58805574
5-(trifluoromethyl)octa-1,7-dien-4-one
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6-amino-5,5,6-trimethylhept-1-en-4-one
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(2S,6R)-1,1,1,2,6,7,7,7-octafluoro-2,6-bis(1,1,2,2,3,3,3-heptafluoropropoxy)heptane-3,5-dione
CID 99650140
1-methoxy-2-methylhex-5-en-3-one
CID 44719359
[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
2-hydroxy-6-(trifluoromethyl)nona-5,8-dien-3-one
CID 91128939
5-ethoxy-5-methylhept-1-en-4-one
CID 116746804
2-but-3-enoxypropyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 11247709
(213C)pent-4-en-2-one
CID 173180315
tert-butyl N-[(3S,4S)-3-methyl-5-oxooct-7-en-4-yl]carbamate
CID 11807256
5-(aminomethyl)-5-ethylhept-1-en-4-one
CID 116603694

Frequently Asked Questions

What is the IUPAC name of 2-[2-[difluoro-(1,1,1,2-tetrafluoro-3-oxohex-5-en-2-yl)oxymethyl]-1,1,3,3-tetrafluoro-2-methyl-3-(1,1,1-trifluoro-3-oxohex-5-en-2-yl)oxypropoxy]-1,1,1,2-tetrafluorohex-5-en-3-one?
The IUPAC name of 2-[2-[difluoro-(1,1,1,2-tetrafluoro-3-oxohex-5-en-2-yl)oxymethyl]-1,1,3,3-tetrafluoro-2-methyl-3-(1,1,1-trifluoro-3-oxohex-5-en-2-yl)oxypropoxy]-1,1,1,2-tetrafluorohex-5-en-3-one (CID 58122163) is 2-[2-[difluoro-(1,1,1,2-tetrafluoro-3-oxohex-5-en-2-yl)oxymethyl]-1,1,3,3-tetrafluoro-2-methyl-3-(1,1,1-trifluoro-3-oxohex-5-en-2-yl)oxypropoxy]-1,1,1,2-tetrafluorohex-5-en-3-one.
What is the SMILES notation for 2-[2-[difluoro-(1,1,1,2-tetrafluoro-3-oxohex-5-en-2-yl)oxymethyl]-1,1,3,3-tetrafluoro-2-methyl-3-(1,1,1-trifluoro-3-oxohex-5-en-2-yl)oxypropoxy]-1,1,1,2-tetrafluorohex-5-en-3-one?
The canonical SMILES for 2-[2-[difluoro-(1,1,1,2-tetrafluoro-3-oxohex-5-en-2-yl)oxymethyl]-1,1,3,3-tetrafluoro-2-methyl-3-(1,1,1-trifluoro-3-oxohex-5-en-2-yl)oxypropoxy]-1,1,1,2-tetrafluorohex-5-en-3-one is C=CCC(=O)C(OC(F)(F)C(C)(C(F)(F)OC(F)(C(=O)CC=C)C(F)(F)F)C(F)(F)OC(F)(C(=O)CC=C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2-[difluoro-(1,1,1,2-tetrafluoro-3-oxohex-5-en-2-yl)oxymethyl]-1,1,3,3-tetrafluoro-2-methyl-3-(1,1,1-trifluoro-3-oxohex-5-en-2-yl)oxypropoxy]-1,1,1,2-tetrafluorohex-5-en-3-one?
The InChIKey is CUEAGLKSNDEOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F17O6/c1-5-8-11(41)14(18(26,27)28)44-21(35,36)15(4,22(37,38)45-16(24,19(29,30)31)12(42)9-6-2)23(39,40)46-17(25,20(32,33)34)13(43)10-7-3/h5-7,14H,1-3,8-10H2,4H3.
What are the key properties of 2-[2-[difluoro-(1,1,1,2-tetrafluoro-3-oxohex-5-en-2-yl)oxymethyl]-1,1,3,3-tetrafluoro-2-methyl-3-(1,1,1-trifluoro-3-oxohex-5-en-2-yl)oxypropoxy]-1,1,1,2-tetrafluorohex-5-en-3-one?
2-[2-[difluoro-(1,1,1,2-tetrafluoro-3-oxohex-5-en-2-yl)oxymethyl]-1,1,3,3-tetrafluoro-2-methyl-3-(1,1,1-trifluoro-3-oxohex-5-en-2-yl)oxypropoxy]-1,1,1,2-tetrafluorohex-5-en-3-one has a molecular weight of 714.36 g/mol, XLogP of 7.64, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[difluoro-(1,1,1,2-tetrafluoro-3-oxohex-5-en-2-yl)oxymethyl]-1,1,3,3-tetrafluoro-2-methyl-3-(1,1,1-trifluoro-3-oxohex-5-en-2-yl)oxypropoxy]-1,1,1,2-tetrafluorohex-5-en-3-one is sourced from PubChem (CID 58122163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).