bis(1,1,1,2,2-pentafluoropentan-3-yl) carbonate

C11H12F10O3 — CID 87143458

IUPACbis(1,1,1,2,2-pentafluoropentan-3-yl) carbonate
SMILESCCC(OC(=O)OC(CC)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H12F10O3/c1-3-5(8(12,13)10(16,17)18)23-7(22)24-6(4-2)9(14,15)11(19,20)21/h5-6H,3-4H2,1-2H3
InChIKeyQEPHKGMQFWFBSD-UHFFFAOYSA-N
MW382.19 g/mol
LogP5.09
Rot. Bonds6

About bis(1,1,1,2,2-pentafluoropentan-3-yl) carbonate

bis(1,1,1,2,2-pentafluoropentan-3-yl) carbonate (PubChem CID 87143458) has the molecular formula C11H12F10O3 and a molecular weight of 382.19 g/mol. Its IUPAC name is bis(1,1,1,2,2-pentafluoropentan-3-yl) carbonate.

Molecular Properties

Compound Namebis(1,1,1,2,2-pentafluoropentan-3-yl) carbonate
PubChem CID87143458
Molecular FormulaC11H12F10O3
Molecular Weight382.19 g/mol
Exact Mass382.06
IUPAC Namebis(1,1,1,2,2-pentafluoropentan-3-yl) carbonate
SMILESCCC(OC(=O)OC(CC)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H12F10O3/c1-3-5(8(12,13)10(16,17)18)23-7(22)24-6(4-2)9(14,15)11(19,20)21/h5-6H,3-4H2,1-2H3
InChIKeyQEPHKGMQFWFBSD-UHFFFAOYSA-N
XLogP5.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.19
LogP ≤ 55.09
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

Ethyl 2,2,3,3-tetrafluoropropyl carbonate
CID 42634538
2,2,3,3,4,4,5,5-Octafluoropentyl ethyl carbonate
CID 14533042
Ethyl hexafluoroisopropyl carbonate
CID 54538262
1,1,1,2,2-Pentafluoropentan-3-yl carbonate
CID 57371100
Ethyl 1,1,1,2,3,3-hexafluoropropan-2-yl carbonate
CID 22104780
Tert-butyl 1,1,1-trifluoropropan-2-yl carbonate
CID 23520712
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
Hexafluoroisopropyl methyl carbonate
CID 57315532
Methyl 1,1,1-trifluoropropan-2-yl carbonate
CID 59927344
Propyl 2,2,3,3-tetrafluoropropyl carbonate
CID 86228713

Frequently Asked Questions

What is the IUPAC name of bis(1,1,1,2,2-pentafluoropentan-3-yl) carbonate?
The IUPAC name of bis(1,1,1,2,2-pentafluoropentan-3-yl) carbonate (CID 87143458) is bis(1,1,1,2,2-pentafluoropentan-3-yl) carbonate.
What is the SMILES notation for bis(1,1,1,2,2-pentafluoropentan-3-yl) carbonate?
The canonical SMILES for bis(1,1,1,2,2-pentafluoropentan-3-yl) carbonate is CCC(OC(=O)OC(CC)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(1,1,1,2,2-pentafluoropentan-3-yl) carbonate?
The InChIKey is QEPHKGMQFWFBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F10O3/c1-3-5(8(12,13)10(16,17)18)23-7(22)24-6(4-2)9(14,15)11(19,20)21/h5-6H,3-4H2,1-2H3.
What are the key properties of bis(1,1,1,2,2-pentafluoropentan-3-yl) carbonate?
bis(1,1,1,2,2-pentafluoropentan-3-yl) carbonate has a molecular weight of 382.19 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,1,2,2-pentafluoropentan-3-yl) carbonate is sourced from PubChem (CID 87143458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).