2-methylprop-2-enoic acid;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate

C15H15F11O5 — CID 162063074

IUPAC2-methylprop-2-enoic acid;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate
SMILESC=C(C)C(=O)O.C=CC(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9F11O3.C4H6O2/c1-2-6(24)25-4-5(23)3-7(12,13)9(15,16)8(14,10(17,18)19)11(20,21)22;1-3(2)4(5)6/h2,5,23H,1,3-4H2;1H2,2H3,(H,5,6)
InChIKeyZACDIBWUFJIZFW-UHFFFAOYSA-N
MW484.26 g/mol
LogP4.22
Rot. Bonds8

About 2-methylprop-2-enoic acid;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate

2-methylprop-2-enoic acid;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate (PubChem CID 162063074) has the molecular formula C15H15F11O5 and a molecular weight of 484.26 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate
PubChem CID162063074
Molecular FormulaC15H15F11O5
Molecular Weight484.26 g/mol
Exact Mass484.07
IUPAC Name2-methylprop-2-enoic acid;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate
SMILESC=C(C)C(=O)O.C=CC(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9F11O3.C4H6O2/c1-2-6(24)25-4-5(23)3-7(12,13)9(15,16)8(14,10(17,18)19)11(20,21)22;1-3(2)4(5)6/h2,5,23H,1,3-4H2;1H2,2H3,(H,5,6)
InChIKeyZACDIBWUFJIZFW-UHFFFAOYSA-N
XLogP4.22
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.26
LogP ≤ 54.22
H-Bond Donors ≤ 52
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

[(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate
CID 97290991
[(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate
CID 97290989
[4,4,5,5,6,6,7,7,8,9,9,10,10,11,11,11-hexadecafluoro-2-hydroxy-8-(trifluoromethyl)undecyl] prop-2-enoate
CID 175231890
[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl] 2-methylprop-2-enoate
CID 2776226
(3-amino-2-hydroxypropyl) prop-2-enoate;2-methylprop-2-enoic acid
CID 174950031
(4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-methylheptyl) prop-2-enoate;(3,3,4,4,5,6,6,6-octafluoro-5-methylhexyl) prop-2-enoate
CID 87772990
(4,4-difluoro-2,6-dihydroxy-7-prop-2-enoyloxyheptyl) prop-2-enoate
CID 155788262
[4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxy-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 15507715
(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate
CID 2779093
(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,12-dihydroxy-11-prop-2-enoyloxydodecyl) prop-2-enoate
CID 20668058
[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl] 2-fluoroprop-2-enoate
CID 87905801
N-(2-hydroxypropyl)-2,2-dimethylbutanamide;N-(2-hydroxypropyl)-2-methylbutanamide;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate;(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) prop-2-enoate
CID 158734431

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate?
The IUPAC name of 2-methylprop-2-enoic acid;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate (CID 162063074) is 2-methylprop-2-enoic acid;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate.
What is the SMILES notation for 2-methylprop-2-enoic acid;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate?
The canonical SMILES for 2-methylprop-2-enoic acid;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate is C=C(C)C(=O)O.C=CC(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-methylprop-2-enoic acid;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate?
The InChIKey is ZACDIBWUFJIZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F11O3.C4H6O2/c1-2-6(24)25-4-5(23)3-7(12,13)9(15,16)8(14,10(17,18)19)11(20,21)22;1-3(2)4(5)6/h2,5,23H,1,3-4H2;1H2,2H3,(H,5,6).
What are the key properties of 2-methylprop-2-enoic acid;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate?
2-methylprop-2-enoic acid;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate has a molecular weight of 484.26 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate is sourced from PubChem (CID 162063074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).