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

C11H4F16O2 — CID 21087786

IUPAC1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl prop-2-enoate
SMILESC=CC(=O)OC(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H4F16O2/c1-2-3(28)29-6(15,16)4(12)5(13,14)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)27/h2,4H,1H2
InChIKeyGEMYROVIIJLMHE-UHFFFAOYSA-N
MW472.12 g/mol
LogP5.39
Rot. Bonds8

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

1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl prop-2-enoate (PubChem CID 21087786) has the molecular formula C11H4F16O2 and a molecular weight of 472.12 g/mol. Its IUPAC name is 1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl prop-2-enoate.

Molecular Properties

Compound Name1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl prop-2-enoate
PubChem CID21087786
Molecular FormulaC11H4F16O2
Molecular Weight472.12 g/mol
Exact Mass472.00
IUPAC Name1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl prop-2-enoate
SMILESC=CC(=O)OC(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H4F16O2/c1-2-3(28)29-6(15,16)4(12)5(13,14)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)27/h2,4H,1H2
InChIKeyGEMYROVIIJLMHE-UHFFFAOYSA-N
XLogP5.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.12
LogP ≤ 55.39
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'}

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Related Compounds

1,1,2,3,3,3-hexafluoropropyl prop-2-enoate
CID 21470424
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl carbonochloridate
CID 87686124
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecyl prop-2-enoate
CID 20977299
10-ethenoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10-icosafluorodecane
CID 19765940
1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptyl prop-2-enoate
CID 91461694
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
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl prop-2-enoate
CID 87290750
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecyl prop-2-enoate
CID 18679053
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
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-prop-2-enoyloxydecyl) prop-2-enoate
CID 87166349
1,1,2,2,3,3,4,4,5,5,6,6,7,10,10,10-hexadecafluorodecyl prop-2-enoate
CID 139715016

Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl prop-2-enoate?
The IUPAC name of 1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl prop-2-enoate (CID 21087786) is 1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl prop-2-enoate.
What is the SMILES notation for 1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl prop-2-enoate?
The canonical SMILES for 1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl prop-2-enoate is C=CC(=O)OC(F)(F)C(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 1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl prop-2-enoate?
The InChIKey is GEMYROVIIJLMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F16O2/c1-2-3(28)29-6(15,16)4(12)5(13,14)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)27/h2,4H,1H2.
What are the key properties of 1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl prop-2-enoate?
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl prop-2-enoate has a molecular weight of 472.12 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl prop-2-enoate is sourced from PubChem (CID 21087786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).