2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptoxy)ethyl 2-methylprop-2-enoate

C13H15F9O4 — CID 102428034

IUPAC2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptoxy)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H15F9O4/c1-7(2)9(24)26-4-3-25-6-8(23)5-10(14,15)11(16,17)12(18,19)13(20,21)22/h8,23H,1,3-6H2,2H3
InChIKeyBNRIGEIQIGBQQF-UHFFFAOYSA-N
MW406.24 g/mol
LogP3.34
Rot. Bonds10

About 2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptoxy)ethyl 2-methylprop-2-enoate

2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptoxy)ethyl 2-methylprop-2-enoate (PubChem CID 102428034) has the molecular formula C13H15F9O4 and a molecular weight of 406.24 g/mol. Its IUPAC name is 2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptoxy)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptoxy)ethyl 2-methylprop-2-enoate
PubChem CID102428034
Molecular FormulaC13H15F9O4
Molecular Weight406.24 g/mol
Exact Mass406.08
IUPAC Name2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptoxy)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H15F9O4/c1-7(2)9(24)26-4-3-25-6-8(23)5-10(14,15)11(16,17)12(18,19)13(20,21)22/h8,23H,1,3-6H2,2H3
InChIKeyBNRIGEIQIGBQQF-UHFFFAOYSA-N
XLogP3.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate
CID 2779093
[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-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-2-ol
CID 175898176
[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-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
(4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-sulfanylnonyl) 2-methylprop-2-enoate
CID 151627083
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoro-2-hydroxyundecyl) 2-methylprop-2-enoate
CID 139918567
(4,4,5,5,6,6,7,7-octafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate
CID 139918530
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-hydroxydecyl) 3,3-dimethyl-2-methylidenebutanoate
CID 23539943
[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
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]ethoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 12800792

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptoxy)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptoxy)ethyl 2-methylprop-2-enoate (CID 102428034) is 2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptoxy)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptoxy)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptoxy)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptoxy)ethyl 2-methylprop-2-enoate?
The InChIKey is BNRIGEIQIGBQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F9O4/c1-7(2)9(24)26-4-3-25-6-8(23)5-10(14,15)11(16,17)12(18,19)13(20,21)22/h8,23H,1,3-6H2,2H3.
What are the key properties of 2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptoxy)ethyl 2-methylprop-2-enoate?
2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptoxy)ethyl 2-methylprop-2-enoate has a molecular weight of 406.24 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptoxy)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 102428034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).