3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate

C13H7F19O2 — CID 121274321

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate
SMILESCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H7F19O2/c1-4(33)34-3-2-5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)32/h2-3H2,1H3
InChIKeyDWZZJWZLUAFUJF-UHFFFAOYSA-N
MW556.16 g/mol
LogP6.58
Rot. Bonds10

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate (PubChem CID 121274321) has the molecular formula C13H7F19O2 and a molecular weight of 556.16 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate
PubChem CID121274321
Molecular FormulaC13H7F19O2
Molecular Weight556.16 g/mol
Exact Mass556.01
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate
SMILESCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H7F19O2/c1-4(33)34-3-2-5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)32/h2-3H2,1H3
InChIKeyDWZZJWZLUAFUJF-UHFFFAOYSA-N
XLogP6.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.16
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl acetate
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CID 88853269
bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) but-2-enedioate
CID 2782231
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-aminocarbamate
CID 177125212
3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate
CID 99769637
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-ethylcarbamate
CID 173413650
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 170852384
3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 88941429
(4-bromo-3,3,4,4-tetrafluorobutyl) 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate
CID 99769714
3,3,4,4,5,5,6,6,6-nonafluorohexyl (Z)-but-2-enoate
CID 124747928
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate
CID 20727687
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate
CID 89361424

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate (CID 121274321) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate is CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate?
The InChIKey is DWZZJWZLUAFUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F19O2/c1-4(33)34-3-2-5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)32/h2-3H2,1H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate has a molecular weight of 556.16 g/mol, XLogP of 6.58, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate is sourced from PubChem (CID 121274321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).