ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate

C12H9F13O2 — CID 18966809

IUPACethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate
SMILESC=C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C12H9F13O2/c1-3-27-6(26)5(2)4-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2-4H2,1H3
InChIKeyPRZCMKWHXMKUKH-UHFFFAOYSA-N
MW432.18 g/mol
LogP5.23
Rot. Bonds8

About ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate

ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate (PubChem CID 18966809) has the molecular formula C12H9F13O2 and a molecular weight of 432.18 g/mol. Its IUPAC name is ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate.

Molecular Properties

Compound Nameethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate
PubChem CID18966809
Molecular FormulaC12H9F13O2
Molecular Weight432.18 g/mol
Exact Mass432.04
IUPAC Nameethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate
SMILESC=C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C12H9F13O2/c1-3-27-6(26)5(2)4-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2-4H2,1H3
InChIKeyPRZCMKWHXMKUKH-UHFFFAOYSA-N
XLogP5.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
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 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate?
The IUPAC name of ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate (CID 18966809) is ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate.
What is the SMILES notation for ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate?
The canonical SMILES for ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate is C=C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate?
The InChIKey is PRZCMKWHXMKUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F13O2/c1-3-27-6(26)5(2)4-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2-4H2,1H3.
What are the key properties of ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate?
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate has a molecular weight of 432.18 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate is sourced from PubChem (CID 18966809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).