bis(5,5,6,6,6-pentafluorohexan-3-yl) carbonate

C13H16F10O3 — CID 87131927

IUPACbis(5,5,6,6,6-pentafluorohexan-3-yl) carbonate
SMILESCCC(CC(F)(F)C(F)(F)F)OC(=O)OC(CC)CC(F)(F)C(F)(F)F
InChIInChI=1S/C13H16F10O3/c1-3-7(5-10(14,15)12(18,19)20)25-9(24)26-8(4-2)6-11(16,17)13(21,22)23/h7-8H,3-6H2,1-2H3
InChIKeyJUITWPPSAFWBDA-UHFFFAOYSA-N
MW410.25 g/mol
LogP5.87
Rot. Bonds8

About bis(5,5,6,6,6-pentafluorohexan-3-yl) carbonate

bis(5,5,6,6,6-pentafluorohexan-3-yl) carbonate (PubChem CID 87131927) has the molecular formula C13H16F10O3 and a molecular weight of 410.25 g/mol. Its IUPAC name is bis(5,5,6,6,6-pentafluorohexan-3-yl) carbonate.

Molecular Properties

Compound Namebis(5,5,6,6,6-pentafluorohexan-3-yl) carbonate
PubChem CID87131927
Molecular FormulaC13H16F10O3
Molecular Weight410.25 g/mol
Exact Mass410.09
IUPAC Namebis(5,5,6,6,6-pentafluorohexan-3-yl) carbonate
SMILESCCC(CC(F)(F)C(F)(F)F)OC(=O)OC(CC)CC(F)(F)C(F)(F)F
InChIInChI=1S/C13H16F10O3/c1-3-7(5-10(14,15)12(18,19)20)25-9(24)26-8(4-2)6-11(16,17)13(21,22)23/h7-8H,3-6H2,1-2H3
InChIKeyJUITWPPSAFWBDA-UHFFFAOYSA-N
XLogP5.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.25
LogP ≤ 55.87
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

2,2,3,3,4,4,5,5-Octafluoropentyl ethyl carbonate
CID 14533042
Hexan-3-yl propyl carbonate
CID 91694016
Ethyl hexan-3-yl carbonate
CID 23451726
Fluoromethyl 1,1,1-trifluorobutan-2-yl carbonate
CID 23590305
Bis(3,3,4,4,4-pentafluorobutan-2-yl) carbonate
CID 56994089
Bis(1,1,1-trifluoropropan-2-yl) carbonate
CID 57226030
Bis(2,2-difluorobutyl) carbonate
CID 87127816
Bis(1,1,1-trifluorobutan-2-yl) carbonate
CID 87128150
Bis(1,1,1-trifluoropentan-2-yl) carbonate
CID 87131829
Bis(6-fluorohexan-3-yl) carbonate
CID 87131876
5,5,6,6,6-Pentafluorohexan-3-yl hydrogen carbonate
CID 87131928
Bis(5,5,6,6,6-pentafluorohexyl) carbonate
CID 87131929

Frequently Asked Questions

What is the IUPAC name of bis(5,5,6,6,6-pentafluorohexan-3-yl) carbonate?
The IUPAC name of bis(5,5,6,6,6-pentafluorohexan-3-yl) carbonate (CID 87131927) is bis(5,5,6,6,6-pentafluorohexan-3-yl) carbonate.
What is the SMILES notation for bis(5,5,6,6,6-pentafluorohexan-3-yl) carbonate?
The canonical SMILES for bis(5,5,6,6,6-pentafluorohexan-3-yl) carbonate is CCC(CC(F)(F)C(F)(F)F)OC(=O)OC(CC)CC(F)(F)C(F)(F)F.
What is the InChIKey of bis(5,5,6,6,6-pentafluorohexan-3-yl) carbonate?
The InChIKey is JUITWPPSAFWBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F10O3/c1-3-7(5-10(14,15)12(18,19)20)25-9(24)26-8(4-2)6-11(16,17)13(21,22)23/h7-8H,3-6H2,1-2H3.
What are the key properties of bis(5,5,6,6,6-pentafluorohexan-3-yl) carbonate?
bis(5,5,6,6,6-pentafluorohexan-3-yl) carbonate has a molecular weight of 410.25 g/mol, XLogP of 5.87, 8 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-pentafluorohexan-3-yl) carbonate is sourced from PubChem (CID 87131927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).