(4,4,5,5,6,6,7,7-octafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate

C11H12F8O3 — CID 139918530

IUPAC(4,4,5,5,6,6,7,7-octafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C11H12F8O3/c1-5(2)7(21)22-4-6(20)3-9(14,15)11(18,19)10(16,17)8(12)13/h6,8,20H,1,3-4H2,2H3
InChIKeyYXLBQTKWDWGECU-UHFFFAOYSA-N
MW344.20 g/mol
LogP3.03
Rot. Bonds8

About (4,4,5,5,6,6,7,7-octafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate

(4,4,5,5,6,6,7,7-octafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate (PubChem CID 139918530) has the molecular formula C11H12F8O3 and a molecular weight of 344.20 g/mol. Its IUPAC name is (4,4,5,5,6,6,7,7-octafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4,4,5,5,6,6,7,7-octafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate
PubChem CID139918530
Molecular FormulaC11H12F8O3
Molecular Weight344.20 g/mol
Exact Mass344.07
IUPAC Name(4,4,5,5,6,6,7,7-octafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C11H12F8O3/c1-5(2)7(21)22-4-6(20)3-9(14,15)11(18,19)10(16,17)8(12)13/h6,8,20H,1,3-4H2,2H3
InChIKeyYXLBQTKWDWGECU-UHFFFAOYSA-N
XLogP3.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoro-2-hydroxyundecyl) 2-methylprop-2-enoate
CID 139918567
[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
[(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate
CID 97290989
(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-tetracosafluoro-2-hydroxyhexadecyl) 2-methylprop-2-enoate
CID 139981052
[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl] 2-methylprop-2-enoate
CID 2776226
(4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-sulfanylnonyl) 2-methylprop-2-enoate
CID 151627083
[4,4,5,5-tetrafluoro-2,8-dihydroxy-7-(2-methylprop-2-enoyloxy)octyl] 2-methylprop-2-enoate
CID 21187250
2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptoxy)ethyl 2-methylprop-2-enoate
CID 102428034
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoroundecyl 2-methylprop-2-enoate
CID 54159363
2,3,3,4,5,5,6,6,7,7-decafluoroheptyl 2-methylprop-2-enoate
CID 18477233

Frequently Asked Questions

What is the IUPAC name of (4,4,5,5,6,6,7,7-octafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate?
The IUPAC name of (4,4,5,5,6,6,7,7-octafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate (CID 139918530) is (4,4,5,5,6,6,7,7-octafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate.
What is the SMILES notation for (4,4,5,5,6,6,7,7-octafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate?
The canonical SMILES for (4,4,5,5,6,6,7,7-octafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of (4,4,5,5,6,6,7,7-octafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate?
The InChIKey is YXLBQTKWDWGECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F8O3/c1-5(2)7(21)22-4-6(20)3-9(14,15)11(18,19)10(16,17)8(12)13/h6,8,20H,1,3-4H2,2H3.
What are the key properties of (4,4,5,5,6,6,7,7-octafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate?
(4,4,5,5,6,6,7,7-octafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate has a molecular weight of 344.20 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,5,5,6,6,7,7-octafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate is sourced from PubChem (CID 139918530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).