ethyl 4,4,5,5,6,6,6-heptafluoro-3-hydroxyhexanoate

C8H9F7O3 — CID 131851936

IUPACethyl 4,4,5,5,6,6,6-heptafluoro-3-hydroxyhexanoate
SMILESCCOC(=O)CC(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F7O3/c1-2-18-5(17)3-4(16)6(9,10)7(11,12)8(13,14)15/h4,16H,2-3H2,1H3
InChIKeyHNPZFSDCMYGVLK-UHFFFAOYSA-N
MW286.14 g/mol
LogP2.13
Rot. Bonds5

About ethyl 4,4,5,5,6,6,6-heptafluoro-3-hydroxyhexanoate

ethyl 4,4,5,5,6,6,6-heptafluoro-3-hydroxyhexanoate (PubChem CID 131851936) has the molecular formula C8H9F7O3 and a molecular weight of 286.14 g/mol. Its IUPAC name is ethyl 4,4,5,5,6,6,6-heptafluoro-3-hydroxyhexanoate.

Molecular Properties

Compound Nameethyl 4,4,5,5,6,6,6-heptafluoro-3-hydroxyhexanoate
PubChem CID131851936
Molecular FormulaC8H9F7O3
Molecular Weight286.14 g/mol
Exact Mass286.04
IUPAC Nameethyl 4,4,5,5,6,6,6-heptafluoro-3-hydroxyhexanoate
SMILESCCOC(=O)CC(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F7O3/c1-2-18-5(17)3-4(16)6(9,10)7(11,12)8(13,14)15/h4,16H,2-3H2,1H3
InChIKeyHNPZFSDCMYGVLK-UHFFFAOYSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4,4,5,5,6,6,6-heptafluoro-3-hydroxyhexanoate?
The IUPAC name of ethyl 4,4,5,5,6,6,6-heptafluoro-3-hydroxyhexanoate (CID 131851936) is ethyl 4,4,5,5,6,6,6-heptafluoro-3-hydroxyhexanoate.
What is the SMILES notation for ethyl 4,4,5,5,6,6,6-heptafluoro-3-hydroxyhexanoate?
The canonical SMILES for ethyl 4,4,5,5,6,6,6-heptafluoro-3-hydroxyhexanoate is CCOC(=O)CC(O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 4,4,5,5,6,6,6-heptafluoro-3-hydroxyhexanoate?
The InChIKey is HNPZFSDCMYGVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F7O3/c1-2-18-5(17)3-4(16)6(9,10)7(11,12)8(13,14)15/h4,16H,2-3H2,1H3.
What are the key properties of ethyl 4,4,5,5,6,6,6-heptafluoro-3-hydroxyhexanoate?
ethyl 4,4,5,5,6,6,6-heptafluoro-3-hydroxyhexanoate has a molecular weight of 286.14 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,5,5,6,6,6-heptafluoro-3-hydroxyhexanoate is sourced from PubChem (CID 131851936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).