1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-heptadecafluorononyl prop-2-enoate

C12H5F17O2 — CID 22465163

IUPAC1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-heptadecafluorononyl prop-2-enoate
SMILESC=CC(=O)OC(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
InChIInChI=1S/C12H5F17O2/c1-2-3(30)31-5(15)7(18,19)9(22,23)11(26,27)12(28,29)10(24,25)8(20,21)6(16,17)4(13)14/h2,4-5H,1H2
InChIKeyRRZPTGKJDFBIKX-UHFFFAOYSA-N
MW504.14 g/mol
LogP5.72
Rot. Bonds10

About 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-heptadecafluorononyl prop-2-enoate

1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-heptadecafluorononyl prop-2-enoate (PubChem CID 22465163) has the molecular formula C12H5F17O2 and a molecular weight of 504.14 g/mol. Its IUPAC name is 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-heptadecafluorononyl prop-2-enoate.

Molecular Properties

Compound Name1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-heptadecafluorononyl prop-2-enoate
PubChem CID22465163
Molecular FormulaC12H5F17O2
Molecular Weight504.14 g/mol
Exact Mass504.00
IUPAC Name1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-heptadecafluorononyl prop-2-enoate
SMILESC=CC(=O)OC(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
InChIInChI=1S/C12H5F17O2/c1-2-3(30)31-5(15)7(18,19)9(22,23)11(26,27)12(28,29)10(24,25)8(20,21)6(16,17)4(13)14/h2,4-5H,1H2
InChIKeyRRZPTGKJDFBIKX-UHFFFAOYSA-N
XLogP5.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.14
LogP ≤ 55.72
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 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-heptadecafluorononyl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptyl prop-2-enoate
CID 91461694
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl hydrogen carbonate
CID 89413924
(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluoro-1-hydroxydodecyl) prop-2-enoate
CID 151340565
(6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-1-hydroxyundecyl) prop-2-enoate
CID 150825127
1,2,2,3,3,4,5,6,7,8,9,9-dodecafluorononyl prop-2-enoate
CID 135341747
[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-(trifluoromethyl)nonyl] prop-2-enoate
CID 58729239
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-yl prop-2-enoate
CID 21257919
1,2,2,3,4,4-hexafluorobutyl prop-2-enoate;silane
CID 175090999
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-3-yl prop-2-enoate
CID 175043248
[1,2,2,3-tetrafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl] prop-2-enoate
CID 88517162
(2,2,3,3,4,4,5,5-octafluoro-1-prop-2-enoyloxyhexyl) prop-2-enoate
CID 54347670
1,2,2,3,3,4,4,5,5-nonafluoropentyl 2-methylprop-2-enoate
CID 19024310

Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-heptadecafluorononyl prop-2-enoate?
The IUPAC name of 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-heptadecafluorononyl prop-2-enoate (CID 22465163) is 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-heptadecafluorononyl prop-2-enoate.
What is the SMILES notation for 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-heptadecafluorononyl prop-2-enoate?
The canonical SMILES for 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-heptadecafluorononyl prop-2-enoate is C=CC(=O)OC(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.
What is the InChIKey of 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-heptadecafluorononyl prop-2-enoate?
The InChIKey is RRZPTGKJDFBIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F17O2/c1-2-3(30)31-5(15)7(18,19)9(22,23)11(26,27)12(28,29)10(24,25)8(20,21)6(16,17)4(13)14/h2,4-5H,1H2.
What are the key properties of 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-heptadecafluorononyl prop-2-enoate?
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-heptadecafluorononyl prop-2-enoate has a molecular weight of 504.14 g/mol, XLogP of 5.72, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-heptadecafluorononyl prop-2-enoate is sourced from PubChem (CID 22465163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).