ethyl 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)octanoate

C18H13F24NO2 — CID 10747523

IUPACethyl 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)octanoate
SMILESCCOC(=O)CC(NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H13F24NO2/c1-2-45-7(44)5-6(9(21,22)11(25,26)13(29,30)15(33,34)17(37,38)39)43-4-3-8(19,20)10(23,24)12(27,28)14(31,32)16(35,36)18(40,41)42/h6,43H,2-5H2,1H3
InChIKeyLWDRIELKUGQKNL-UHFFFAOYSA-N
MW731.26 g/mol
LogP8.13
Rot. Bonds15

About ethyl 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)octanoate

ethyl 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)octanoate (PubChem CID 10747523) has the molecular formula C18H13F24NO2 and a molecular weight of 731.26 g/mol. Its IUPAC name is ethyl 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)octanoate.

Molecular Properties

Compound Nameethyl 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)octanoate
PubChem CID10747523
Molecular FormulaC18H13F24NO2
Molecular Weight731.26 g/mol
Exact Mass731.06
IUPAC Nameethyl 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)octanoate
SMILESCCOC(=O)CC(NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H13F24NO2/c1-2-45-7(44)5-6(9(21,22)11(25,26)13(29,30)15(33,34)17(37,38)39)43-4-3-8(19,20)10(23,24)12(27,28)14(31,32)16(35,36)18(40,41)42/h6,43H,2-5H2,1H3
InChIKeyLWDRIELKUGQKNL-UHFFFAOYSA-N
XLogP8.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.26
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)octanoate with MolForge

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Related Compounds

Ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 14983321
Ethyl 3-(butylamino)-4,4,5,5,6,6,6-heptafluorohexanoate
CID 121003731
Ethyl 3-(4,4-difluoropyrrolidin-2-yl)propanoate
CID 122416809
Ethane;ethyl 3-(5,5-difluoropiperidin-2-yl)propanoate
CID 144847329
Ethyl (R)-3-(4,4-difluoropyrrolidin-2-yl)propanoate
CID 167228980
Ethyl 2,2-difluoro-2-pyrrolidin-2-ylacetate
CID 175429960
Nonyl 8-[(3-fluorocyclohexyl)amino]octanoate
CID 178442915
ethyl 2-[(2R,5S)-5-fluoropiperidin-2-yl]acetate
CID 178988630
methyl 2-fluoro-2-[(2S,3S)-3-fluoropiperidin-2-yl]acetate
CID 178988657
methyl 2-[(2R)-3,3-difluoropiperidin-2-yl]acetate
CID 178988672
Methyl 2-(3,3-difluoropiperidin-2-yl)acetate;hydrochloride
CID 178988834
Ethyl 3-amino-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate
CID 10548117

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)octanoate?
The IUPAC name of ethyl 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)octanoate (CID 10747523) is ethyl 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)octanoate.
What is the SMILES notation for ethyl 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)octanoate?
The canonical SMILES for ethyl 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)octanoate is CCOC(=O)CC(NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)octanoate?
The InChIKey is LWDRIELKUGQKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F24NO2/c1-2-45-7(44)5-6(9(21,22)11(25,26)13(29,30)15(33,34)17(37,38)39)43-4-3-8(19,20)10(23,24)12(27,28)14(31,32)16(35,36)18(40,41)42/h6,43H,2-5H2,1H3.
What are the key properties of ethyl 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)octanoate?
ethyl 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)octanoate has a molecular weight of 731.26 g/mol, XLogP of 8.13, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)octanoate is sourced from PubChem (CID 10747523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).