bis(2-fluoroprop-2-enoic acid);4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptane-1,2-diol

C14H13F13O6 — CID 159495499

IUPACbis(2-fluoroprop-2-enoic acid);4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptane-1,2-diol
SMILESC=C(F)C(=O)O.C=C(F)C(=O)O.OCC(O)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H7F11O2.2C3H3FO2/c9-4(10,1-3(21)2-20)6(12,13)5(11,7(14,15)16)8(17,18)19;2*1-2(4)3(5)6/h3,20-21H,1-2H2;2*1H2,(H,5,6)
InChIKeyLYSQORBHQIYXDS-UHFFFAOYSA-N
MW524.23 g/mol
LogP3.94
Rot. Bonds7

About bis(2-fluoroprop-2-enoic acid);4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptane-1,2-diol

bis(2-fluoroprop-2-enoic acid);4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptane-1,2-diol (PubChem CID 159495499) has the molecular formula C14H13F13O6 and a molecular weight of 524.23 g/mol. Its IUPAC name is bis(2-fluoroprop-2-enoic acid);4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptane-1,2-diol.

Molecular Properties

Compound Namebis(2-fluoroprop-2-enoic acid);4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptane-1,2-diol
PubChem CID159495499
Molecular FormulaC14H13F13O6
Molecular Weight524.23 g/mol
Exact Mass524.05
IUPAC Namebis(2-fluoroprop-2-enoic acid);4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptane-1,2-diol
SMILESC=C(F)C(=O)O.C=C(F)C(=O)O.OCC(O)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H7F11O2.2C3H3FO2/c9-4(10,1-3(21)2-20)6(12,13)5(11,7(14,15)16)8(17,18)19;2*1-2(4)3(5)6/h3,20-21H,1-2H2;2*1H2,(H,5,6)
InChIKeyLYSQORBHQIYXDS-UHFFFAOYSA-N
XLogP3.94
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.23
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonane-1,2-diol;bis(2-fluoroprop-2-enoic acid)
CID 158667997
bis(2-fluoroprop-2-enoic acid);4,4,5,5,6,6,7,7,8,8,8-undecafluorooctane-1,2-diol
CID 158981525
2-methylprop-2-enoic acid;4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol
CID 87169418
bis(2-fluoroprop-2-enoic acid);5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1,2-diol
CID 157071192
[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl] 2-fluoroprop-2-enoate
CID 87905801
2-methylprop-2-enoic acid;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate
CID 162063074
[(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate
CID 97290989
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol;methane
CID 159263561
6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-4-hydroxy-2-methylidene-10-(trifluoromethyl)undecanoic acid;5,5,6,6,7,8,8,8-octafluoro-4-hydroxy-4-methyl-2-methylidene-7-(trifluoromethyl)octanoic acid
CID 159267325
[(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate
CID 97290991
[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl] 2-methylprop-2-enoate
CID 2776226
6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-4-hydroxy-10-methyl-2-methylideneundecanoic acid
CID 175200774

Frequently Asked Questions

What is the IUPAC name of bis(2-fluoroprop-2-enoic acid);4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptane-1,2-diol?
The IUPAC name of bis(2-fluoroprop-2-enoic acid);4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptane-1,2-diol (CID 159495499) is bis(2-fluoroprop-2-enoic acid);4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptane-1,2-diol.
What is the SMILES notation for bis(2-fluoroprop-2-enoic acid);4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptane-1,2-diol?
The canonical SMILES for bis(2-fluoroprop-2-enoic acid);4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptane-1,2-diol is C=C(F)C(=O)O.C=C(F)C(=O)O.OCC(O)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(2-fluoroprop-2-enoic acid);4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptane-1,2-diol?
The InChIKey is LYSQORBHQIYXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F11O2.2C3H3FO2/c9-4(10,1-3(21)2-20)6(12,13)5(11,7(14,15)16)8(17,18)19;2*1-2(4)3(5)6/h3,20-21H,1-2H2;2*1H2,(H,5,6).
What are the key properties of bis(2-fluoroprop-2-enoic acid);4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptane-1,2-diol?
bis(2-fluoroprop-2-enoic acid);4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptane-1,2-diol has a molecular weight of 524.23 g/mol, XLogP of 3.94, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-fluoroprop-2-enoic acid);4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptane-1,2-diol is sourced from PubChem (CID 159495499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).