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

C14H7F19O2 — CID 21257919

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(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)C(F)(F)F
InChIInChI=1S/C14H7F19O2/c1-3-5(34)35-4(2)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)33/h3-4H,1H2,2H3
InChIKeyVGXRZTMIUZXMHR-UHFFFAOYSA-N
MW568.17 g/mol
LogP6.75
Rot. Bonds10

About 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

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 (PubChem CID 21257919) has the molecular formula C14H7F19O2 and a molecular weight of 568.17 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-nonadecafluoroundecan-2-yl prop-2-enoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-yl prop-2-enoate
PubChem CID21257919
Molecular FormulaC14H7F19O2
Molecular Weight568.17 g/mol
Exact Mass568.01
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(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)C(F)(F)F
InChIInChI=1S/C14H7F19O2/c1-3-5(34)35-4(2)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)33/h3-4H,1H2,2H3
InChIKeyVGXRZTMIUZXMHR-UHFFFAOYSA-N
XLogP6.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.17
LogP ≤ 56.75
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

4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-3-yl prop-2-enoate
CID 175043248
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-prop-2-enoyloxydecyl) prop-2-enoate
CID 87166349
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosan-2-yl 2-methylprop-2-enoate
CID 87776584
3,3,4,4-tetrafluorohexan-2-yl prop-2-enoate
CID 141398863
(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
1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(methyl)amino]ethyl prop-2-enoate
CID 121454157
1-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethyl prop-2-enoate
CID 154160428
bis(3,3,4,4,5,5,5-heptafluoropentan-2-yl) carbonate
CID 87652814
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl prop-2-enoate
CID 21087786
bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) 2-methylidenebutanedioate
CID 54006239
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-heptadecafluorononyl prop-2-enoate
CID 22465163
(2,2,3,3,4,4,5,5-octafluoro-1-prop-2-enoyloxyhexyl) prop-2-enoate
CID 54347670

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-nonadecafluoroundecan-2-yl prop-2-enoate?
The IUPAC name of 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) is 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.
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-nonadecafluoroundecan-2-yl prop-2-enoate?
The canonical SMILES for 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 is C=CC(=O)OC(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)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-nonadecafluoroundecan-2-yl prop-2-enoate?
The InChIKey is VGXRZTMIUZXMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F19O2/c1-3-5(34)35-4(2)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)33/h3-4H,1H2,2H3.
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-nonadecafluoroundecan-2-yl prop-2-enoate?
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 has a molecular weight of 568.17 g/mol, XLogP of 6.75, 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-nonadecafluoroundecan-2-yl prop-2-enoate is sourced from PubChem (CID 21257919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).