ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecanoate

C16H9F21O2 — CID 139463171

IUPACethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecanoate
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)C(F)(F)F
InChIInChI=1S/C16H9F21O2/c1-3-5(6(38)39-4-2)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)37/h3H,4H2,1-2H3
InChIKeyQFFFXLAPSBRUBE-UHFFFAOYSA-N
MW632.20 g/mol
LogP7.78
Rot. Bonds11

About ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecanoate

ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecanoate (PubChem CID 139463171) has the molecular formula C16H9F21O2 and a molecular weight of 632.20 g/mol. Its IUPAC name is ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecanoate.

Molecular Properties

Compound Nameethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecanoate
PubChem CID139463171
Molecular FormulaC16H9F21O2
Molecular Weight632.20 g/mol
Exact Mass632.03
IUPAC Nameethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecanoate
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)C(F)(F)F
InChIInChI=1S/C16H9F21O2/c1-3-5(6(38)39-4-2)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)37/h3H,4H2,1-2H3
InChIKeyQFFFXLAPSBRUBE-UHFFFAOYSA-N
XLogP7.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.20
LogP ≤ 57.78
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-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecanoate?
The IUPAC name of ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecanoate (CID 139463171) is ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecanoate.
What is the SMILES notation for ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecanoate?
The canonical SMILES for ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecanoate 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)C(F)(F)F.
What is the InChIKey of ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecanoate?
The InChIKey is QFFFXLAPSBRUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F21O2/c1-3-5(6(38)39-4-2)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)37/h3H,4H2,1-2H3.
What are the key properties of ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecanoate?
ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecanoate has a molecular weight of 632.20 g/mol, XLogP of 7.78, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecanoate is sourced from PubChem (CID 139463171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).