ethyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate

C8H5F11O2 — CID 526462

IUPACethyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate
SMILESCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F11O2/c1-2-21-3(20)4(9,10)5(11,12)6(13,14)7(15,16)8(17,18)19/h2H2,1H3
InChIKeyPIGASTCSFHUJBM-UHFFFAOYSA-N
MW342.10 g/mol
LogP3.65
Rot. Bonds5

About ethyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate

ethyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate (PubChem CID 526462) has the molecular formula C8H5F11O2 and a molecular weight of 342.10 g/mol. Its IUPAC name is ethyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate.

Molecular Properties

Compound Nameethyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate
PubChem CID526462
Molecular FormulaC8H5F11O2
Molecular Weight342.10 g/mol
Exact Mass342.01
IUPAC Nameethyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate
SMILESCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F11O2/c1-2-21-3(20)4(9,10)5(11,12)6(13,14)7(15,16)8(17,18)19/h2H2,1H3
InChIKeyPIGASTCSFHUJBM-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.10
LogP ≤ 53.65
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 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate?
The IUPAC name of ethyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate (CID 526462) is ethyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate.
What is the SMILES notation for ethyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate?
The canonical SMILES for ethyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate is CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate?
The InChIKey is PIGASTCSFHUJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F11O2/c1-2-21-3(20)4(9,10)5(11,12)6(13,14)7(15,16)8(17,18)19/h2H2,1H3.
What are the key properties of ethyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate?
ethyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate has a molecular weight of 342.10 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate is sourced from PubChem (CID 526462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).