ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methylideneoctanoate

C11H7F13O2 — CID 19010671

IUPACethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methylideneoctanoate
SMILESC=C(C(=O)OCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H7F13O2/c1-3-26-5(25)4(2)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2-3H2,1H3
InChIKeyRYQZVMDXLSNJCE-UHFFFAOYSA-N
MW418.15 g/mol
LogP4.84
Rot. Bonds7

About ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methylideneoctanoate

ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methylideneoctanoate (PubChem CID 19010671) has the molecular formula C11H7F13O2 and a molecular weight of 418.15 g/mol. Its IUPAC name is ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methylideneoctanoate.

Molecular Properties

Compound Nameethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methylideneoctanoate
PubChem CID19010671
Molecular FormulaC11H7F13O2
Molecular Weight418.15 g/mol
Exact Mass418.02
IUPAC Nameethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methylideneoctanoate
SMILESC=C(C(=O)OCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H7F13O2/c1-3-26-5(25)4(2)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2-3H2,1H3
InChIKeyRYQZVMDXLSNJCE-UHFFFAOYSA-N
XLogP4.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.15
LogP ≤ 54.84
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methylideneoctanoate?
The IUPAC name of ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methylideneoctanoate (CID 19010671) is ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methylideneoctanoate.
What is the SMILES notation for ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methylideneoctanoate?
The canonical SMILES for ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methylideneoctanoate is C=C(C(=O)OCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methylideneoctanoate?
The InChIKey is RYQZVMDXLSNJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F13O2/c1-3-26-5(25)4(2)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2-3H2,1H3.
What are the key properties of ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methylideneoctanoate?
ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methylideneoctanoate has a molecular weight of 418.15 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methylideneoctanoate is sourced from PubChem (CID 19010671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).