[1,1,1,5,5,5-hexafluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-4-(trifluoromethyl)pent-2-en-2-yl] hydrogen carbonate

C10H3F15O5 — CID 163408228

IUPAC[1,1,1,5,5,5-hexafluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-4-(trifluoromethyl)pent-2-en-2-yl] hydrogen carbonate
SMILESO=C(O)OC(=C(C(O)(C(F)(F)F)C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H3F15O5/c11-6(12,13)2(30-3(26)27)1(4(28,7(14,15)16)8(17,18)19)5(29,9(20,21)22)10(23,24)25/h28-29H,(H,26,27)
InChIKeyOCHPDPULPJVESI-UHFFFAOYSA-N
MW488.10 g/mol
LogP4.21
Rot. Bonds3

About [1,1,1,5,5,5-hexafluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-4-(trifluoromethyl)pent-2-en-2-yl] hydrogen carbonate

[1,1,1,5,5,5-hexafluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-4-(trifluoromethyl)pent-2-en-2-yl] hydrogen carbonate (PubChem CID 163408228) has the molecular formula C10H3F15O5 and a molecular weight of 488.10 g/mol. Its IUPAC name is [1,1,1,5,5,5-hexafluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-4-(trifluoromethyl)pent-2-en-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1,1,1,5,5,5-hexafluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-4-(trifluoromethyl)pent-2-en-2-yl] hydrogen carbonate
PubChem CID163408228
Molecular FormulaC10H3F15O5
Molecular Weight488.10 g/mol
Exact Mass487.97
IUPAC Name[1,1,1,5,5,5-hexafluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-4-(trifluoromethyl)pent-2-en-2-yl] hydrogen carbonate
SMILESO=C(O)OC(=C(C(O)(C(F)(F)F)C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H3F15O5/c11-6(12,13)2(30-3(26)27)1(4(28,7(14,15)16)8(17,18)19)5(29,9(20,21)22)10(23,24)25/h28-29H,(H,26,27)
InChIKeyOCHPDPULPJVESI-UHFFFAOYSA-N
XLogP4.21
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.10
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [1,1,1,5,5,5-hexafluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-4-(trifluoromethyl)pent-2-en-2-yl] hydrogen carbonate with MolForge

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Related Compounds

methyl hydrogen carbonate;2,2,2-trifluoroacetic acid
CID 158638631
azane;tris(2,2,2-trifluoroacetic acid)
CID 175976837
erbium;tris(2,2,2-trifluoroacetic acid)
CID 118855690
azane;pentakis(2,2,2-trifluoroacetic acid)
CID 174693543
2,2,2-trifluoroacetic acid;trihydrofluoride
CID 171927516
CID 85392225
CID 85392225
sulfanium 2,2,2-trifluoroacetic acid
CID 158048002
1,1,1-trifluorobut-2-en-2-yl hydrogen carbonate
CID 175534100
bis(oxygen(2-));titanium(4+);2,2,2-trifluoroacetic acid
CID 157338255
magnesium;hydride;tris(2,2,2-trifluoroacetic acid)
CID 173424393
magnesium;hydride;bis(2,2,2-trifluoroacetic acid)
CID 173420344
CID 159010746
CID 159010746

Frequently Asked Questions

What is the IUPAC name of [1,1,1,5,5,5-hexafluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-4-(trifluoromethyl)pent-2-en-2-yl] hydrogen carbonate?
The IUPAC name of [1,1,1,5,5,5-hexafluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-4-(trifluoromethyl)pent-2-en-2-yl] hydrogen carbonate (CID 163408228) is [1,1,1,5,5,5-hexafluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-4-(trifluoromethyl)pent-2-en-2-yl] hydrogen carbonate.
What is the SMILES notation for [1,1,1,5,5,5-hexafluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-4-(trifluoromethyl)pent-2-en-2-yl] hydrogen carbonate?
The canonical SMILES for [1,1,1,5,5,5-hexafluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-4-(trifluoromethyl)pent-2-en-2-yl] hydrogen carbonate is O=C(O)OC(=C(C(O)(C(F)(F)F)C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,5,5,5-hexafluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-4-(trifluoromethyl)pent-2-en-2-yl] hydrogen carbonate?
The InChIKey is OCHPDPULPJVESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3F15O5/c11-6(12,13)2(30-3(26)27)1(4(28,7(14,15)16)8(17,18)19)5(29,9(20,21)22)10(23,24)25/h28-29H,(H,26,27).
What are the key properties of [1,1,1,5,5,5-hexafluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-4-(trifluoromethyl)pent-2-en-2-yl] hydrogen carbonate?
[1,1,1,5,5,5-hexafluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-4-(trifluoromethyl)pent-2-en-2-yl] hydrogen carbonate has a molecular weight of 488.10 g/mol, XLogP of 4.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,5,5,5-hexafluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-4-(trifluoromethyl)pent-2-en-2-yl] hydrogen carbonate is sourced from PubChem (CID 163408228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).