[4,4,5,5-tetrafluoro-2,8-dihydroxy-7-(2-methylprop-2-enoyloxy)octyl] 2-methylprop-2-enoate

C16H22F4O6 — CID 21187250

IUPAC[4,4,5,5-tetrafluoro-2,8-dihydroxy-7-(2-methylprop-2-enoyloxy)octyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CC(F)(F)C(F)(F)CC(CO)OC(=O)C(=C)C
InChIInChI=1S/C16H22F4O6/c1-9(2)13(23)25-8-11(22)5-15(17,18)16(19,20)6-12(7-21)26-14(24)10(3)4/h11-12,21-22H,1,3,5-8H2,2,4H3
InChIKeyHFPKNNKBQZOWRB-UHFFFAOYSA-N
MW386.34 g/mol
LogP2.00
Rot. Bonds11

About [4,4,5,5-tetrafluoro-2,8-dihydroxy-7-(2-methylprop-2-enoyloxy)octyl] 2-methylprop-2-enoate

[4,4,5,5-tetrafluoro-2,8-dihydroxy-7-(2-methylprop-2-enoyloxy)octyl] 2-methylprop-2-enoate (PubChem CID 21187250) has the molecular formula C16H22F4O6 and a molecular weight of 386.34 g/mol. Its IUPAC name is [4,4,5,5-tetrafluoro-2,8-dihydroxy-7-(2-methylprop-2-enoyloxy)octyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4,4,5,5-tetrafluoro-2,8-dihydroxy-7-(2-methylprop-2-enoyloxy)octyl] 2-methylprop-2-enoate
PubChem CID21187250
Molecular FormulaC16H22F4O6
Molecular Weight386.34 g/mol
Exact Mass386.14
IUPAC Name[4,4,5,5-tetrafluoro-2,8-dihydroxy-7-(2-methylprop-2-enoyloxy)octyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CC(F)(F)C(F)(F)CC(CO)OC(=O)C(=C)C
InChIInChI=1S/C16H22F4O6/c1-9(2)13(23)25-8-11(22)5-15(17,18)16(19,20)6-12(7-21)26-14(24)10(3)4/h11-12,21-22H,1,3,5-8H2,2,4H3
InChIKeyHFPKNNKBQZOWRB-UHFFFAOYSA-N
XLogP2.00
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4,4,5,5-tetrafluoro-2,8-dihydroxy-7-(2-methylprop-2-enoyloxy)octyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[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-octafluoro-2,9-dihydroxydecyl) 2-methylprop-2-enoate
CID 89077221
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-1-hydroxytridecan-2-yl) 2-methylprop-2-enoate
CID 87169364
[(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-octafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate
CID 139918530
ethane-1,2-diol;[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 22129264
(4,4,5,5-tetrafluoro-2,8-dihydroxy-7-prop-2-enoyloxyoctyl) prop-2-enoate
CID 20668065
[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluoro-2-(2-methylprop-2-enoyloxy)dodecyl] 2-methylprop-2-enoate
CID 139878018
[4,4,5,5,6,7,7,7-octafluoro-2-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate
CID 139821954
[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl] 2-methylprop-2-enoate
CID 2776226
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoro-2-hydroxyundecyl) 2-methylprop-2-enoate
CID 139918567

Frequently Asked Questions

What is the IUPAC name of [4,4,5,5-tetrafluoro-2,8-dihydroxy-7-(2-methylprop-2-enoyloxy)octyl] 2-methylprop-2-enoate?
The IUPAC name of [4,4,5,5-tetrafluoro-2,8-dihydroxy-7-(2-methylprop-2-enoyloxy)octyl] 2-methylprop-2-enoate (CID 21187250) is [4,4,5,5-tetrafluoro-2,8-dihydroxy-7-(2-methylprop-2-enoyloxy)octyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4,4,5,5-tetrafluoro-2,8-dihydroxy-7-(2-methylprop-2-enoyloxy)octyl] 2-methylprop-2-enoate?
The canonical SMILES for [4,4,5,5-tetrafluoro-2,8-dihydroxy-7-(2-methylprop-2-enoyloxy)octyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)CC(F)(F)C(F)(F)CC(CO)OC(=O)C(=C)C.
What is the InChIKey of [4,4,5,5-tetrafluoro-2,8-dihydroxy-7-(2-methylprop-2-enoyloxy)octyl] 2-methylprop-2-enoate?
The InChIKey is HFPKNNKBQZOWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F4O6/c1-9(2)13(23)25-8-11(22)5-15(17,18)16(19,20)6-12(7-21)26-14(24)10(3)4/h11-12,21-22H,1,3,5-8H2,2,4H3.
What are the key properties of [4,4,5,5-tetrafluoro-2,8-dihydroxy-7-(2-methylprop-2-enoyloxy)octyl] 2-methylprop-2-enoate?
[4,4,5,5-tetrafluoro-2,8-dihydroxy-7-(2-methylprop-2-enoyloxy)octyl] 2-methylprop-2-enoate has a molecular weight of 386.34 g/mol, XLogP of 2.00, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,5,5-tetrafluoro-2,8-dihydroxy-7-(2-methylprop-2-enoyloxy)octyl] 2-methylprop-2-enoate is sourced from PubChem (CID 21187250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).