ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecanoate

C15H9F19O2 — CID 155682591

IUPACethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecanoate
SMILESCC=C(C(=O)OCC)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/C15H9F19O2/c1-3-5(6(35)36-4-2)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)34/h3H,4H2,1-2H3
InChIKeyKPGFDFKBDAQRQF-UHFFFAOYSA-N
MW582.20 g/mol
LogP7.14
Rot. Bonds10

About ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecanoate

ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecanoate (PubChem CID 155682591) has the molecular formula C15H9F19O2 and a molecular weight of 582.20 g/mol. Its IUPAC name is ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecanoate.

Molecular Properties

Compound Nameethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecanoate
PubChem CID155682591
Molecular FormulaC15H9F19O2
Molecular Weight582.20 g/mol
Exact Mass582.03
IUPAC Nameethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecanoate
SMILESCC=C(C(=O)OCC)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/C15H9F19O2/c1-3-5(6(35)36-4-2)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)34/h3H,4H2,1-2H3
InChIKeyKPGFDFKBDAQRQF-UHFFFAOYSA-N
XLogP7.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.20
LogP ≤ 57.14
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 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecanoate?
The IUPAC name of ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecanoate (CID 155682591) is ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecanoate.
What is the SMILES notation for ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecanoate?
The canonical SMILES for ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecanoate is CC=C(C(=O)OCC)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 ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecanoate?
The InChIKey is KPGFDFKBDAQRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F19O2/c1-3-5(6(35)36-4-2)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)34/h3H,4H2,1-2H3.
What are the key properties of ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecanoate?
ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecanoate has a molecular weight of 582.20 g/mol, XLogP of 7.14, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecanoate is sourced from PubChem (CID 155682591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).