ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-methylnonanoate

C12H11F13O2 — CID 15751753

IUPACethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-methylnonanoate
SMILESCCOC(=O)CC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F13O2/c1-3-27-6(26)4-5(2)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5H,3-4H2,1-2H3
InChIKeyOMBNNWKRMVXNBV-UHFFFAOYSA-N
MW434.19 g/mol
LogP5.31
Rot. Bonds8

About ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-methylnonanoate

ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-methylnonanoate (PubChem CID 15751753) has the molecular formula C12H11F13O2 and a molecular weight of 434.19 g/mol. Its IUPAC name is ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-methylnonanoate.

Molecular Properties

Compound Nameethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-methylnonanoate
PubChem CID15751753
Molecular FormulaC12H11F13O2
Molecular Weight434.19 g/mol
Exact Mass434.06
IUPAC Nameethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-methylnonanoate
SMILESCCOC(=O)CC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F13O2/c1-3-27-6(26)4-5(2)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5H,3-4H2,1-2H3
InChIKeyOMBNNWKRMVXNBV-UHFFFAOYSA-N
XLogP5.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.19
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-3-methylnonanoate?
The IUPAC name of ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-methylnonanoate (CID 15751753) is ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-methylnonanoate.
What is the SMILES notation for ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-methylnonanoate?
The canonical SMILES for ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-methylnonanoate is CCOC(=O)CC(C)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 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-methylnonanoate?
The InChIKey is OMBNNWKRMVXNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F13O2/c1-3-27-6(26)4-5(2)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-methylnonanoate?
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-methylnonanoate has a molecular weight of 434.19 g/mol, XLogP of 5.31, 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-3-methylnonanoate is sourced from PubChem (CID 15751753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).