1,1,1,5,5,5-hexafluoropentan-3-yl carbonate

C6H5F6O3- — CID 154064218

IUPAC1,1,1,5,5,5-hexafluoropentan-3-yl carbonate
SMILESO=C([O-])OC(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C6H6F6O3/c7-5(8,9)1-3(15-4(13)14)2-6(10,11)12/h3H,1-2H2,(H,13,14)/p-1
InChIKeyZICGUOAVOWOADY-UHFFFAOYSA-M
MW239.09 g/mol
LogP1.62
Rot. Bonds3

About 1,1,1,5,5,5-hexafluoropentan-3-yl carbonate

1,1,1,5,5,5-hexafluoropentan-3-yl carbonate (PubChem CID 154064218) has the molecular formula C6H5F6O3- and a molecular weight of 239.09 g/mol. Its IUPAC name is 1,1,1,5,5,5-hexafluoropentan-3-yl carbonate.

Molecular Properties

Compound Name1,1,1,5,5,5-hexafluoropentan-3-yl carbonate
PubChem CID154064218
Molecular FormulaC6H5F6O3-
Molecular Weight239.09 g/mol
Exact Mass239.01
IUPAC Name1,1,1,5,5,5-hexafluoropentan-3-yl carbonate
SMILESO=C([O-])OC(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C6H6F6O3/c7-5(8,9)1-3(15-4(13)14)2-6(10,11)12/h3H,1-2H2,(H,13,14)/p-1
InChIKeyZICGUOAVOWOADY-UHFFFAOYSA-M
XLogP1.62
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.09
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

bis(1,1,1-trifluoropentan-3-yl) carbonate
CID 87132428
1,1,1,5,5,5-hexafluoropentan-3-yl dihydrogen phosphate
CID 87107506
bis(2-acetyloxy-4,4,4-trifluorobutyl) (Z)-but-2-enedioate
CID 102118591
(2S)-2-amino-5,5,5-trifluoropentanoate
CID 152782221
2,4,4,4-tetrafluorobutanoic acid
CID 24794893
methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride
CID 44717559
4,4,4-trifluoro-1-phosphonato-2-(2,2,2-trifluoroethyl)butan-1-one
CID 154069604
3-amino-5,5,5-trifluoro-2-oxopentanamide
CID 151532449
4,4,4-trifluoro-2-iodobutanoic acid
CID 19436674
bis(2,2,2-trifluoroethyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 24867806
(2R)-4,4,4-trifluoro-2-sulfanylbutanoic acid
CID 11435220
methyl 4,4,4-trifluoro-2-(trifluoromethyl)butanoate
CID 23236316

Frequently Asked Questions

What is the IUPAC name of 1,1,1,5,5,5-hexafluoropentan-3-yl carbonate?
The IUPAC name of 1,1,1,5,5,5-hexafluoropentan-3-yl carbonate (CID 154064218) is 1,1,1,5,5,5-hexafluoropentan-3-yl carbonate.
What is the SMILES notation for 1,1,1,5,5,5-hexafluoropentan-3-yl carbonate?
The canonical SMILES for 1,1,1,5,5,5-hexafluoropentan-3-yl carbonate is O=C([O-])OC(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of 1,1,1,5,5,5-hexafluoropentan-3-yl carbonate?
The InChIKey is ZICGUOAVOWOADY-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6F6O3/c7-5(8,9)1-3(15-4(13)14)2-6(10,11)12/h3H,1-2H2,(H,13,14)/p-1.
What are the key properties of 1,1,1,5,5,5-hexafluoropentan-3-yl carbonate?
1,1,1,5,5,5-hexafluoropentan-3-yl carbonate has a molecular weight of 239.09 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,5,5,5-hexafluoropentan-3-yl carbonate is sourced from PubChem (CID 154064218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).