(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-prop-2-enoyloxydecyl) prop-2-enoate

C16H9F17O4 — CID 87166349

IUPAC(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-prop-2-enoyloxydecyl) prop-2-enoate
SMILESC=CC(=O)OCC(OC(=O)C=C)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/C16H9F17O4/c1-3-7(34)36-5-6(37-8(35)4-2)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h3-4,6H,1-2,5H2
InChIKeyHYHARONUUOXBIO-UHFFFAOYSA-N
MW588.21 g/mol
LogP5.82
Rot. Bonds12

About (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-prop-2-enoyloxydecyl) prop-2-enoate

(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-prop-2-enoyloxydecyl) prop-2-enoate (PubChem CID 87166349) has the molecular formula C16H9F17O4 and a molecular weight of 588.21 g/mol. Its IUPAC name is (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-prop-2-enoyloxydecyl) prop-2-enoate.

Molecular Properties

Compound Name(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-prop-2-enoyloxydecyl) prop-2-enoate
PubChem CID87166349
Molecular FormulaC16H9F17O4
Molecular Weight588.21 g/mol
Exact Mass588.02
IUPAC Name(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-prop-2-enoyloxydecyl) prop-2-enoate
SMILESC=CC(=O)OCC(OC(=O)C=C)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/C16H9F17O4/c1-3-7(34)36-5-6(37-8(35)4-2)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h3-4,6H,1-2,5H2
InChIKeyHYHARONUUOXBIO-UHFFFAOYSA-N
XLogP5.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.21
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-prop-2-enoyloxydecyl) prop-2-enoate with MolForge

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Related Compounds

4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-3-yl prop-2-enoate
CID 175043248
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluoro-2-methyltetradecyl) prop-2-enoate
CID 152676014
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
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl prop-2-enoate
CID 3013855
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-docosafluorodecane;ethyl prop-2-enoate;hydrate
CID 175188589
[4,4,5,5,6,6,7,7,8,9,9,10,10,11,11,11-hexadecafluoro-2-hydroxy-8-(trifluoromethyl)undecyl] prop-2-enoate
CID 175231890
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)propan-2-yl prop-2-enoate
CID 141096135
(2,2,3,3,4,4,5,5-octafluoro-1-prop-2-enoyloxyhexyl) prop-2-enoate
CID 54347670
[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-formyloxy-2,11-di(prop-2-enoyloxy)dodecyl] prop-2-enoate
CID 20668050
5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate
CID 52991911
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-hydroxyundecan-2-yl) 2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propanoate
CID 54220239
(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,12-dihydroxy-11-prop-2-enoyloxydodecyl) prop-2-enoate
CID 20668058

Frequently Asked Questions

What is the IUPAC name of (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-prop-2-enoyloxydecyl) prop-2-enoate?
The IUPAC name of (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-prop-2-enoyloxydecyl) prop-2-enoate (CID 87166349) is (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-prop-2-enoyloxydecyl) prop-2-enoate.
What is the SMILES notation for (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-prop-2-enoyloxydecyl) prop-2-enoate?
The canonical SMILES for (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-prop-2-enoyloxydecyl) prop-2-enoate is C=CC(=O)OCC(OC(=O)C=C)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 (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-prop-2-enoyloxydecyl) prop-2-enoate?
The InChIKey is HYHARONUUOXBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F17O4/c1-3-7(34)36-5-6(37-8(35)4-2)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h3-4,6H,1-2,5H2.
What are the key properties of (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-prop-2-enoyloxydecyl) prop-2-enoate?
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-prop-2-enoyloxydecyl) prop-2-enoate has a molecular weight of 588.21 g/mol, XLogP of 5.82, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-prop-2-enoyloxydecyl) prop-2-enoate is sourced from PubChem (CID 87166349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).