ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate

C12H9F13O2 — CID 139463169

IUPACethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate
SMILESCC=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/C12H9F13O2/c1-3-5(6(26)27-4-2)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h3H,4H2,1-2H3
InChIKeyPUJXVESPUAEOCH-UHFFFAOYSA-N
MW432.18 g/mol
LogP5.23
Rot. Bonds7

About ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate

ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate (PubChem CID 139463169) has the molecular formula C12H9F13O2 and a molecular weight of 432.18 g/mol. Its IUPAC name is ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate.

Molecular Properties

Compound Nameethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate
PubChem CID139463169
Molecular FormulaC12H9F13O2
Molecular Weight432.18 g/mol
Exact Mass432.04
IUPAC Nameethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate
SMILESCC=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/C12H9F13O2/c1-3-5(6(26)27-4-2)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h3H,4H2,1-2H3
InChIKeyPUJXVESPUAEOCH-UHFFFAOYSA-N
XLogP5.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.18
LogP ≤ 55.23
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-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate?
The IUPAC name of ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate (CID 139463169) is ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate.
What is the SMILES notation for ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate?
The canonical SMILES for ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate is CC=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 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate?
The InChIKey is PUJXVESPUAEOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F13O2/c1-3-5(6(26)27-4-2)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h3H,4H2,1-2H3.
What are the key properties of ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate?
ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate has a molecular weight of 432.18 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoate is sourced from PubChem (CID 139463169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).