bis(5,5,6,6,6-pentafluorohexyl) carbonate

C13H16F10O3 — CID 87131929

IUPACbis(5,5,6,6,6-pentafluorohexyl) carbonate
SMILESO=C(OCCCCC(F)(F)C(F)(F)F)OCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C13H16F10O3/c14-10(15,12(18,19)20)5-1-3-7-25-9(24)26-8-4-2-6-11(16,17)13(21,22)23/h1-8H2
InChIKeyBCPAEKDJCNJSPS-UHFFFAOYSA-N
MW410.25 g/mol
LogP5.88
Rot. Bonds10

About bis(5,5,6,6,6-pentafluorohexyl) carbonate

bis(5,5,6,6,6-pentafluorohexyl) carbonate (PubChem CID 87131929) has the molecular formula C13H16F10O3 and a molecular weight of 410.25 g/mol. Its IUPAC name is bis(5,5,6,6,6-pentafluorohexyl) carbonate.

Molecular Properties

Compound Namebis(5,5,6,6,6-pentafluorohexyl) carbonate
PubChem CID87131929
Molecular FormulaC13H16F10O3
Molecular Weight410.25 g/mol
Exact Mass410.09
IUPAC Namebis(5,5,6,6,6-pentafluorohexyl) carbonate
SMILESO=C(OCCCCC(F)(F)C(F)(F)F)OCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C13H16F10O3/c14-10(15,12(18,19)20)5-1-3-7-25-9(24)26-8-4-2-6-11(16,17)13(21,22)23/h1-8H2
InChIKeyBCPAEKDJCNJSPS-UHFFFAOYSA-N
XLogP5.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.25
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis((Perfluorobutyl)ethyl) carbonate
CID 87147097
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(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) carbonate
CID 258085
Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) carbonate
CID 13980796
Methyl 2,2,3,3-tetrafluoropentyl carbonate
CID 59431017
3-Methoxycarbonyloxypropyl 2,2,3,3-tetrafluoropentyl carbonate
CID 59431018
Bis(6-fluorohexyl) carbonate
CID 87131878
Bis(5,5,6,6,6-pentafluorohexan-3-yl) carbonate
CID 87131927
Bis(5-fluoropentyl) carbonate
CID 87131936
Bis(1,1,1-trifluorohexan-3-yl) carbonate
CID 87132010
Bis(5,5-difluoropentyl) carbonate
CID 87132091

Frequently Asked Questions

What is the IUPAC name of bis(5,5,6,6,6-pentafluorohexyl) carbonate?
The IUPAC name of bis(5,5,6,6,6-pentafluorohexyl) carbonate (CID 87131929) is bis(5,5,6,6,6-pentafluorohexyl) carbonate.
What is the SMILES notation for bis(5,5,6,6,6-pentafluorohexyl) carbonate?
The canonical SMILES for bis(5,5,6,6,6-pentafluorohexyl) carbonate is O=C(OCCCCC(F)(F)C(F)(F)F)OCCCCC(F)(F)C(F)(F)F.
What is the InChIKey of bis(5,5,6,6,6-pentafluorohexyl) carbonate?
The InChIKey is BCPAEKDJCNJSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F10O3/c14-10(15,12(18,19)20)5-1-3-7-25-9(24)26-8-4-2-6-11(16,17)13(21,22)23/h1-8H2.
What are the key properties of bis(5,5,6,6,6-pentafluorohexyl) carbonate?
bis(5,5,6,6,6-pentafluorohexyl) carbonate has a molecular weight of 410.25 g/mol, XLogP of 5.88, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5,5,6,6,6-pentafluorohexyl) carbonate is sourced from PubChem (CID 87131929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).