ethyl 4,5,5,6,6,7,7,7-octafluoro-2-methyl-4-(trifluoromethyl)heptanoate

C11H11F11O2 — CID 155658052

IUPACethyl 4,5,5,6,6,7,7,7-octafluoro-2-methyl-4-(trifluoromethyl)heptanoate
SMILESCCOC(=O)C(C)CC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H11F11O2/c1-3-24-6(23)5(2)4-7(12,10(17,18)19)8(13,14)9(15,16)11(20,21)22/h5H,3-4H2,1-2H3
InChIKeyMWYLSBSTGMLLCJ-UHFFFAOYSA-N
MW384.19 g/mol
LogP4.68
Rot. Bonds6

About ethyl 4,5,5,6,6,7,7,7-octafluoro-2-methyl-4-(trifluoromethyl)heptanoate

ethyl 4,5,5,6,6,7,7,7-octafluoro-2-methyl-4-(trifluoromethyl)heptanoate (PubChem CID 155658052) has the molecular formula C11H11F11O2 and a molecular weight of 384.19 g/mol. Its IUPAC name is ethyl 4,5,5,6,6,7,7,7-octafluoro-2-methyl-4-(trifluoromethyl)heptanoate.

Molecular Properties

Compound Nameethyl 4,5,5,6,6,7,7,7-octafluoro-2-methyl-4-(trifluoromethyl)heptanoate
PubChem CID155658052
Molecular FormulaC11H11F11O2
Molecular Weight384.19 g/mol
Exact Mass384.06
IUPAC Nameethyl 4,5,5,6,6,7,7,7-octafluoro-2-methyl-4-(trifluoromethyl)heptanoate
SMILESCCOC(=O)C(C)CC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H11F11O2/c1-3-24-6(23)5(2)4-7(12,10(17,18)19)8(13,14)9(15,16)11(20,21)22/h5H,3-4H2,1-2H3
InChIKeyMWYLSBSTGMLLCJ-UHFFFAOYSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.19
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze ethyl 4,5,5,6,6,7,7,7-octafluoro-2-methyl-4-(trifluoromethyl)heptanoate with MolForge

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Related Compounds

ethyl 4,5,5,6,6,7,7,7-octafluoro-2-hydroxy-4-(trifluoromethyl)heptanoate
CID 155658146
ethyl 2-bromo-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 155658105
ethyl 3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentanoate
CID 170871929
methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylheptanoate
CID 155658022
2-ethoxycarbonyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoic acid
CID 88657742
methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methyldecanoate
CID 155658119
ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate
CID 170871932
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
CID 526468
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate
CID 20727687
methyl 4,5,5,6,6,6-hexafluoro-2-iodo-4-(trifluoromethyl)hexanoate
CID 153324206
ethane;ethyl 2-methylbutanoate
CID 144747106
ethyl 4-(hydroxymethyl)-2,4-dimethyl-5-oxohexanoate
CID 24749868

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5,5,6,6,7,7,7-octafluoro-2-methyl-4-(trifluoromethyl)heptanoate?
The IUPAC name of ethyl 4,5,5,6,6,7,7,7-octafluoro-2-methyl-4-(trifluoromethyl)heptanoate (CID 155658052) is ethyl 4,5,5,6,6,7,7,7-octafluoro-2-methyl-4-(trifluoromethyl)heptanoate.
What is the SMILES notation for ethyl 4,5,5,6,6,7,7,7-octafluoro-2-methyl-4-(trifluoromethyl)heptanoate?
The canonical SMILES for ethyl 4,5,5,6,6,7,7,7-octafluoro-2-methyl-4-(trifluoromethyl)heptanoate is CCOC(=O)C(C)CC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 4,5,5,6,6,7,7,7-octafluoro-2-methyl-4-(trifluoromethyl)heptanoate?
The InChIKey is MWYLSBSTGMLLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F11O2/c1-3-24-6(23)5(2)4-7(12,10(17,18)19)8(13,14)9(15,16)11(20,21)22/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 4,5,5,6,6,7,7,7-octafluoro-2-methyl-4-(trifluoromethyl)heptanoate?
ethyl 4,5,5,6,6,7,7,7-octafluoro-2-methyl-4-(trifluoromethyl)heptanoate has a molecular weight of 384.19 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5,5,6,6,7,7,7-octafluoro-2-methyl-4-(trifluoromethyl)heptanoate is sourced from PubChem (CID 155658052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).