(4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxydecyl) 2-methylprop-2-enoate

C14H18F8O4 — CID 89077221

IUPAC(4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxydecyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(C)O
InChIInChI=1S/C14H18F8O4/c1-7(2)10(25)26-6-9(24)5-12(17,18)14(21,22)13(19,20)11(15,16)4-8(3)23/h8-9,23-24H,1,4-6H2,2-3H3
InChIKeyXHZLQIYNMWAXEC-UHFFFAOYSA-N
MW402.28 g/mol
LogP3.17
Rot. Bonds10

About (4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxydecyl) 2-methylprop-2-enoate

(4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxydecyl) 2-methylprop-2-enoate (PubChem CID 89077221) has the molecular formula C14H18F8O4 and a molecular weight of 402.28 g/mol. Its IUPAC name is (4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxydecyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxydecyl) 2-methylprop-2-enoate
PubChem CID89077221
Molecular FormulaC14H18F8O4
Molecular Weight402.28 g/mol
Exact Mass402.11
IUPAC Name(4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxydecyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(C)O
InChIInChI=1S/C14H18F8O4/c1-7(2)10(25)26-6-9(24)5-12(17,18)14(21,22)13(19,20)11(15,16)4-8(3)23/h8-9,23-24H,1,4-6H2,2-3H3
InChIKeyXHZLQIYNMWAXEC-UHFFFAOYSA-N
XLogP3.17
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 53.17
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

[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
[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl] 2-methylprop-2-enoate
CID 2776226
[(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-hexadecafluoro-2-hydroxyundecyl) 2-methylprop-2-enoate
CID 139918567
(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-octafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate
CID 139918530
2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptoxy)ethyl 2-methylprop-2-enoate
CID 102428034
[4,4,5,5-tetrafluoro-2,8-dihydroxy-7-(2-methylprop-2-enoyloxy)octyl] 2-methylprop-2-enoate
CID 21187250
(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
[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl] 2-fluoroprop-2-enoate
CID 87905801
(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

Frequently Asked Questions

What is the IUPAC name of (4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxydecyl) 2-methylprop-2-enoate?
The IUPAC name of (4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxydecyl) 2-methylprop-2-enoate (CID 89077221) is (4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxydecyl) 2-methylprop-2-enoate.
What is the SMILES notation for (4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxydecyl) 2-methylprop-2-enoate?
The canonical SMILES for (4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxydecyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(C)O.
What is the InChIKey of (4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxydecyl) 2-methylprop-2-enoate?
The InChIKey is XHZLQIYNMWAXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F8O4/c1-7(2)10(25)26-6-9(24)5-12(17,18)14(21,22)13(19,20)11(15,16)4-8(3)23/h8-9,23-24H,1,4-6H2,2-3H3.
What are the key properties of (4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxydecyl) 2-methylprop-2-enoate?
(4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxydecyl) 2-methylprop-2-enoate has a molecular weight of 402.28 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxydecyl) 2-methylprop-2-enoate is sourced from PubChem (CID 89077221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).