1,1,1,2,4,5,5,5-octafluoro-2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,2,4,5,5,5-octafluoro-3-oxo-4-(trifluoromethyl)pentan-2-yl]oxybutoxy]-4-(trifluoromethyl)pentan-3-one

C16F30O4 — CID 88530414

IUPAC1,1,1,2,4,5,5,5-octafluoro-2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,2,4,5,5,5-octafluoro-3-oxo-4-(trifluoromethyl)pentan-2-yl]oxybutoxy]-4-(trifluoromethyl)pentan-3-one
SMILESO=C(C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(=O)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16F30O4/c17-3(9(25,26)27,10(28,29)30)1(47)5(19,13(37,38)39)49-15(43,44)7(21,22)8(23,24)16(45,46)50-6(20,14(40,41)42)2(48)4(18,11(31,32)33)12(34,35)36
InChIKeyLRRQBXBVAANOBK-UHFFFAOYSA-N
MW826.11 g/mol
LogP8.74
Rot. Bonds11

About 1,1,1,2,4,5,5,5-octafluoro-2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,2,4,5,5,5-octafluoro-3-oxo-4-(trifluoromethyl)pentan-2-yl]oxybutoxy]-4-(trifluoromethyl)pentan-3-one

1,1,1,2,4,5,5,5-octafluoro-2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,2,4,5,5,5-octafluoro-3-oxo-4-(trifluoromethyl)pentan-2-yl]oxybutoxy]-4-(trifluoromethyl)pentan-3-one (PubChem CID 88530414) has the molecular formula C16F30O4 and a molecular weight of 826.11 g/mol. Its IUPAC name is 1,1,1,2,4,5,5,5-octafluoro-2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,2,4,5,5,5-octafluoro-3-oxo-4-(trifluoromethyl)pentan-2-yl]oxybutoxy]-4-(trifluoromethyl)pentan-3-one.

Molecular Properties

Compound Name1,1,1,2,4,5,5,5-octafluoro-2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,2,4,5,5,5-octafluoro-3-oxo-4-(trifluoromethyl)pentan-2-yl]oxybutoxy]-4-(trifluoromethyl)pentan-3-one
PubChem CID88530414
Molecular FormulaC16F30O4
Molecular Weight826.11 g/mol
Exact Mass825.93
IUPAC Name1,1,1,2,4,5,5,5-octafluoro-2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,2,4,5,5,5-octafluoro-3-oxo-4-(trifluoromethyl)pentan-2-yl]oxybutoxy]-4-(trifluoromethyl)pentan-3-one
SMILESO=C(C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(=O)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16F30O4/c17-3(9(25,26)27,10(28,29)30)1(47)5(19,13(37,38)39)49-15(43,44)7(21,22)8(23,24)16(45,46)50-6(20,14(40,41)42)2(48)4(18,11(31,32)33)12(34,35)36
InChIKeyLRRQBXBVAANOBK-UHFFFAOYSA-N
XLogP8.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.11
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1,1,2,4,5,5,5-octafluoro-2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,2,4,5,5,5-octafluoro-3-oxo-4-(trifluoromethyl)pentan-2-yl]oxybutoxy]-4-(trifluoromethyl)pentan-3-one with MolForge

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Related Compounds

1,1,1,2,4,5,5,5-octafluoro-2-(1,1,2,2,3,3,4-heptafluorobutoxy)-4-(trifluoromethyl)pentan-3-one
CID 88903032
1,1,1,2,4,5,5,5-octafluoro-2,4-bis[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]pentan-3-one
CID 22750746
azanium 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propanoate
CID 138396479
(2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl bromide
CID 97290730
2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoic acid;hydrochloride
CID 88623980
2,2,3,3,4,4-hexafluoro-4-(1,1,1,2,3-pentafluoro-3-oxopropan-2-yl)oxybutanoyl fluoride
CID 11256917
lithium 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 23719472
azanium 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 51342034
4-(1-carboxy-1,2,2,2-tetrafluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoic acid
CID 58623351
(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
2,2,3,3,4,4-hexafluoro-4-[(2S)-1,1,1,2,3-pentafluoro-3-oxopropan-2-yl]oxybutanoyl fluoride
CID 98047876
sodium 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 3765118

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,4,5,5,5-octafluoro-2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,2,4,5,5,5-octafluoro-3-oxo-4-(trifluoromethyl)pentan-2-yl]oxybutoxy]-4-(trifluoromethyl)pentan-3-one?
The IUPAC name of 1,1,1,2,4,5,5,5-octafluoro-2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,2,4,5,5,5-octafluoro-3-oxo-4-(trifluoromethyl)pentan-2-yl]oxybutoxy]-4-(trifluoromethyl)pentan-3-one (CID 88530414) is 1,1,1,2,4,5,5,5-octafluoro-2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,2,4,5,5,5-octafluoro-3-oxo-4-(trifluoromethyl)pentan-2-yl]oxybutoxy]-4-(trifluoromethyl)pentan-3-one.
What is the SMILES notation for 1,1,1,2,4,5,5,5-octafluoro-2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,2,4,5,5,5-octafluoro-3-oxo-4-(trifluoromethyl)pentan-2-yl]oxybutoxy]-4-(trifluoromethyl)pentan-3-one?
The canonical SMILES for 1,1,1,2,4,5,5,5-octafluoro-2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,2,4,5,5,5-octafluoro-3-oxo-4-(trifluoromethyl)pentan-2-yl]oxybutoxy]-4-(trifluoromethyl)pentan-3-one is O=C(C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(=O)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,4,5,5,5-octafluoro-2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,2,4,5,5,5-octafluoro-3-oxo-4-(trifluoromethyl)pentan-2-yl]oxybutoxy]-4-(trifluoromethyl)pentan-3-one?
The InChIKey is LRRQBXBVAANOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16F30O4/c17-3(9(25,26)27,10(28,29)30)1(47)5(19,13(37,38)39)49-15(43,44)7(21,22)8(23,24)16(45,46)50-6(20,14(40,41)42)2(48)4(18,11(31,32)33)12(34,35)36.
What are the key properties of 1,1,1,2,4,5,5,5-octafluoro-2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,2,4,5,5,5-octafluoro-3-oxo-4-(trifluoromethyl)pentan-2-yl]oxybutoxy]-4-(trifluoromethyl)pentan-3-one?
1,1,1,2,4,5,5,5-octafluoro-2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,2,4,5,5,5-octafluoro-3-oxo-4-(trifluoromethyl)pentan-2-yl]oxybutoxy]-4-(trifluoromethyl)pentan-3-one has a molecular weight of 826.11 g/mol, XLogP of 8.74, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,4,5,5,5-octafluoro-2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,2,4,5,5,5-octafluoro-3-oxo-4-(trifluoromethyl)pentan-2-yl]oxybutoxy]-4-(trifluoromethyl)pentan-3-one is sourced from PubChem (CID 88530414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).