bis(3,3,4,4,5,5,5-heptafluoropentyl) carbonate

C11H8F14O3 — CID 87132185

IUPACbis(3,3,4,4,5,5,5-heptafluoropentyl) carbonate
SMILESO=C(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H8F14O3/c12-6(13,8(16,17)10(20,21)22)1-3-27-5(26)28-4-2-7(14,15)9(18,19)11(23,24)25/h1-4H2
InChIKeyNLOQMYIDYUJRNZ-UHFFFAOYSA-N
MW454.15 g/mol
LogP5.59
Rot. Bonds8

About bis(3,3,4,4,5,5,5-heptafluoropentyl) carbonate

bis(3,3,4,4,5,5,5-heptafluoropentyl) carbonate (PubChem CID 87132185) has the molecular formula C11H8F14O3 and a molecular weight of 454.15 g/mol. Its IUPAC name is bis(3,3,4,4,5,5,5-heptafluoropentyl) carbonate.

Molecular Properties

Compound Namebis(3,3,4,4,5,5,5-heptafluoropentyl) carbonate
PubChem CID87132185
Molecular FormulaC11H8F14O3
Molecular Weight454.15 g/mol
Exact Mass454.02
IUPAC Namebis(3,3,4,4,5,5,5-heptafluoropentyl) carbonate
SMILESO=C(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H8F14O3/c12-6(13,8(16,17)10(20,21)22)1-3-27-5(26)28-4-2-7(14,15)9(18,19)11(23,24)25/h1-4H2
InChIKeyNLOQMYIDYUJRNZ-UHFFFAOYSA-N
XLogP5.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.15
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate
CID 11495583
bis((Perfluorobutyl)ethyl) carbonate
CID 87147097
1,1,2,2,3,3,4,4-Octafluoro-5-{[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]methoxy}pentane
CID 618624
Bis(2,2,3,3,4,4,5,5-octafluoropentyl)carbonate
CID 14090569
2,2,3,3,4,4,5,5-Octafluoropentyl ethyl carbonate
CID 14533042
Bis(octafluoroamyl) carbonate
CID 176490264
Bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) carbonate
CID 258085
1,1,1,2,2,3,3,4,4-Nonafluoro-5-(2,2,3,3,4,4,5,5,5-nonafluoropentoxymethoxymethoxy)pentane
CID 23264802
1,1,2,2,3,3,4,4-Octafluoro-5-({[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]methoxy}methoxy)pentane
CID 2780752
5-[Bis(2,2,3,3,4,4,5,5-octafluoropentoxy)methoxy]-1,1,2,2,3,3,4,4-octafluoropentane
CID 14533033
Butyl 3,3,3-trifluoropropyl carbonate
CID 22257382
Bis(3,3,3-trifluoropropyl) carbonate
CID 23432493

Frequently Asked Questions

What is the IUPAC name of bis(3,3,4,4,5,5,5-heptafluoropentyl) carbonate?
The IUPAC name of bis(3,3,4,4,5,5,5-heptafluoropentyl) carbonate (CID 87132185) is bis(3,3,4,4,5,5,5-heptafluoropentyl) carbonate.
What is the SMILES notation for bis(3,3,4,4,5,5,5-heptafluoropentyl) carbonate?
The canonical SMILES for bis(3,3,4,4,5,5,5-heptafluoropentyl) carbonate is O=C(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(3,3,4,4,5,5,5-heptafluoropentyl) carbonate?
The InChIKey is NLOQMYIDYUJRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F14O3/c12-6(13,8(16,17)10(20,21)22)1-3-27-5(26)28-4-2-7(14,15)9(18,19)11(23,24)25/h1-4H2.
What are the key properties of bis(3,3,4,4,5,5,5-heptafluoropentyl) carbonate?
bis(3,3,4,4,5,5,5-heptafluoropentyl) carbonate has a molecular weight of 454.15 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3,4,4,5,5,5-heptafluoropentyl) carbonate is sourced from PubChem (CID 87132185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).