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55003-96-8 molecular structure
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1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) (2Z)-but-2-enedioate

ChemBase ID: 11828
Molecular Formular: C20H10F26O4
Molecular Mass: 808.2494832
Monoisotopic Mass: 808.01639252
SMILES and InChIs

SMILES:
O=C(/C=C\C(=O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Canonical SMILES:
O=C(/C=C\C(=O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C20H10F26O4/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)3-5-49-7(47)1-2-8(48)50-6-4-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h1-2H,3-6H2/b2-1-
InChIKey:
KTDHXHZTHVKJGC-UPHRSURJSA-N

Cite this record

CBID:11828 http://www.chembase.cn/molecule-11828.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) (2Z)-but-2-enedioate
IUPAC Traditional name
1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) (2Z)-but-2-enedioate
Synonyms
Bis(1H,1H,2H,2H-perfluorooctyl)maleate
CAS Number
55003-96-8
MDL Number
MFCD04038264
PubChem SID
160975135
PubChem CID
45074790

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
008818 external link Add to cart Please log in.
Data Source Data ID
PubChem 45074790 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 10.174767  LogD (pH = 7.4) 10.174767 
Log P 10.174767  Molar Refractivity 100.629 cm3
Polarizability 38.64869 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds 20  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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