ethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate

C8H7F9O2 — CID 15255549

IUPACethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate
SMILESCCOC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F9O2/c1-2-19-4(18)3-5(9,10)6(11,12)7(13,14)8(15,16)17/h2-3H2,1H3
InChIKeyOJIWQOOBUZRMCG-UHFFFAOYSA-N
MW306.12 g/mol
LogP3.41
Rot. Bonds5

About ethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate

ethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate (PubChem CID 15255549) has the molecular formula C8H7F9O2 and a molecular weight of 306.12 g/mol. Its IUPAC name is ethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate.

Molecular Properties

Compound Nameethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate
PubChem CID15255549
Molecular FormulaC8H7F9O2
Molecular Weight306.12 g/mol
Exact Mass306.03
IUPAC Nameethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate
SMILESCCOC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F9O2/c1-2-19-4(18)3-5(9,10)6(11,12)7(13,14)8(15,16)17/h2-3H2,1H3
InChIKeyOJIWQOOBUZRMCG-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.12
LogP ≤ 53.41
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 3,3,4,4,5,5,6,6,6-nonafluorohexanoate?
The IUPAC name of ethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate (CID 15255549) is ethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate.
What is the SMILES notation for ethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate?
The canonical SMILES for ethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate is CCOC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate?
The InChIKey is OJIWQOOBUZRMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F9O2/c1-2-19-4(18)3-5(9,10)6(11,12)7(13,14)8(15,16)17/h2-3H2,1H3.
What are the key properties of ethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate?
ethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate has a molecular weight of 306.12 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate is sourced from PubChem (CID 15255549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).