bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) carbonate

C13H8F18O3 — CID 87147097

IUPACbis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) carbonate
SMILESO=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F18O3/c14-6(15,8(18,19)10(22,23)12(26,27)28)1-3-33-5(32)34-4-2-7(16,17)9(20,21)11(24,25)13(29,30)31/h1-4H2
InChIKeyUBGPASCOGXQXLD-UHFFFAOYSA-N
MW554.17 g/mol
LogP6.86
Rot. Bonds10

About bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) carbonate

bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) carbonate (PubChem CID 87147097) has the molecular formula C13H8F18O3 and a molecular weight of 554.17 g/mol. Its IUPAC name is bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) carbonate.

Molecular Properties

Compound Namebis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) carbonate
PubChem CID87147097
Molecular FormulaC13H8F18O3
Molecular Weight554.17 g/mol
Exact Mass554.02
IUPAC Namebis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) carbonate
SMILESO=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F18O3/c14-6(15,8(18,19)10(22,23)12(26,27)28)1-3-33-5(32)34-4-2-7(16,17)9(20,21)11(24,25)13(29,30)31/h1-4H2
InChIKeyUBGPASCOGXQXLD-UHFFFAOYSA-N
XLogP6.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.17
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluoro-6-methoxycarbonyloxyhexyl) methyl carbonate
CID 547817
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
Bis(2,2,4,4,4-pentafluorobutyl) carbonate
CID 87127796
Bis(2,4,4-trifluorobutyl) carbonate
CID 87127811
Bis(2,4,4,4-tetrafluorobutyl) carbonate
CID 87127843
Bis(6-fluorohexyl) carbonate
CID 87131878
Bis(4,4,4-trifluorobutyl) carbonate
CID 87131885
Bis(5,5,6,6,6-pentafluorohexyl) carbonate
CID 87131929

Frequently Asked Questions

What is the IUPAC name of bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) carbonate?
The IUPAC name of bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) carbonate (CID 87147097) is bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) carbonate.
What is the SMILES notation for bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) carbonate?
The canonical SMILES for bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) carbonate is O=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) carbonate?
The InChIKey is UBGPASCOGXQXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F18O3/c14-6(15,8(18,19)10(22,23)12(26,27)28)1-3-33-5(32)34-4-2-7(16,17)9(20,21)11(24,25)13(29,30)31/h1-4H2.
What are the key properties of bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) carbonate?
bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) carbonate has a molecular weight of 554.17 g/mol, XLogP of 6.86, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) carbonate is sourced from PubChem (CID 87147097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).