2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 2-methylprop-2-enoate

C13H7F17O2 — CID 3016470

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(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/C13H7F17O2/c1-4(2)5(31)32-3-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h1,3H2,2H3
InChIKeyZDXYSIRXXGOEEA-UHFFFAOYSA-N
MW518.16 g/mol
LogP6.12
Rot. Bonds9

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 2-methylprop-2-enoate

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 2-methylprop-2-enoate (PubChem CID 3016470) has the molecular formula C13H7F17O2 and a molecular weight of 518.16 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 2-methylprop-2-enoate
PubChem CID3016470
Molecular FormulaC13H7F17O2
Molecular Weight518.16 g/mol
Exact Mass518.02
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(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/C13H7F17O2/c1-4(2)5(31)32-3-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h1,3H2,2H3
InChIKeyZDXYSIRXXGOEEA-UHFFFAOYSA-N
XLogP6.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.16
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 2-methylprop-2-enoate with MolForge

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Related Compounds

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Perfluorohexylethyl acrylate
CID 87149
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl acrylate
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2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl acrylate
CID 67551
Octafluoropentyl methacrylate
CID 67739
2-Propenoic acid, 2-methyl-, 3,3,4,4,5,5,6,6,6-nonafluorohexyl ester
CID 74534
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl methacrylate
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2,2,3,3,4,4,4-Heptafluorobutyl methacrylate
CID 83666

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 2-methylprop-2-enoate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 2-methylprop-2-enoate (CID 3016470) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 2-methylprop-2-enoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 2-methylprop-2-enoate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(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 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 2-methylprop-2-enoate?
The InChIKey is ZDXYSIRXXGOEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F17O2/c1-4(2)5(31)32-3-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h1,3H2,2H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 2-methylprop-2-enoate?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 2-methylprop-2-enoate has a molecular weight of 518.16 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 2-methylprop-2-enoate is sourced from PubChem (CID 3016470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).