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

C10H9F11O3 — CID 155658146

IUPACethyl 4,5,5,6,6,7,7,7-octafluoro-2-hydroxy-4-(trifluoromethyl)heptanoate
SMILESCCOC(=O)C(O)CC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F11O3/c1-2-24-5(23)4(22)3-6(11,9(16,17)18)7(12,13)8(14,15)10(19,20)21/h4,22H,2-3H2,1H3
InChIKeyTWEPFUHYDJEABB-UHFFFAOYSA-N
MW386.16 g/mol
LogP3.40
Rot. Bonds6

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

ethyl 4,5,5,6,6,7,7,7-octafluoro-2-hydroxy-4-(trifluoromethyl)heptanoate (PubChem CID 155658146) has the molecular formula C10H9F11O3 and a molecular weight of 386.16 g/mol. Its IUPAC name is ethyl 4,5,5,6,6,7,7,7-octafluoro-2-hydroxy-4-(trifluoromethyl)heptanoate.

Molecular Properties

Compound Nameethyl 4,5,5,6,6,7,7,7-octafluoro-2-hydroxy-4-(trifluoromethyl)heptanoate
PubChem CID155658146
Molecular FormulaC10H9F11O3
Molecular Weight386.16 g/mol
Exact Mass386.04
IUPAC Nameethyl 4,5,5,6,6,7,7,7-octafluoro-2-hydroxy-4-(trifluoromethyl)heptanoate
SMILESCCOC(=O)C(O)CC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F11O3/c1-2-24-5(23)4(22)3-6(11,9(16,17)18)7(12,13)8(14,15)10(19,20)21/h4,22H,2-3H2,1H3
InChIKeyTWEPFUHYDJEABB-UHFFFAOYSA-N
XLogP3.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.16
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 4,5,5,6,6,7,7,7-octafluoro-2-methyl-4-(trifluoromethyl)heptanoate
CID 155658052
ethyl 4,4,4-trifluoro-2-hydroxybutanoate
CID 19805842
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
ethyl 2-hydroxybutanoate
CID 521365
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
methyl 4,5,5,6,6,6-hexafluoro-2-iodo-4-(trifluoromethyl)hexanoate
CID 153324206
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
ethyl 2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-2-(trifluoromethyl)heptanoate
CID 174510530
diethyl 2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]propanedioate
CID 129383390
ethyl 4,4,4-trifluoro-2-formylbutanoate
CID 10997959

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5,5,6,6,7,7,7-octafluoro-2-hydroxy-4-(trifluoromethyl)heptanoate?
The IUPAC name of ethyl 4,5,5,6,6,7,7,7-octafluoro-2-hydroxy-4-(trifluoromethyl)heptanoate (CID 155658146) is ethyl 4,5,5,6,6,7,7,7-octafluoro-2-hydroxy-4-(trifluoromethyl)heptanoate.
What is the SMILES notation for ethyl 4,5,5,6,6,7,7,7-octafluoro-2-hydroxy-4-(trifluoromethyl)heptanoate?
The canonical SMILES for ethyl 4,5,5,6,6,7,7,7-octafluoro-2-hydroxy-4-(trifluoromethyl)heptanoate is CCOC(=O)C(O)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-hydroxy-4-(trifluoromethyl)heptanoate?
The InChIKey is TWEPFUHYDJEABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F11O3/c1-2-24-5(23)4(22)3-6(11,9(16,17)18)7(12,13)8(14,15)10(19,20)21/h4,22H,2-3H2,1H3.
What are the key properties of ethyl 4,5,5,6,6,7,7,7-octafluoro-2-hydroxy-4-(trifluoromethyl)heptanoate?
ethyl 4,5,5,6,6,7,7,7-octafluoro-2-hydroxy-4-(trifluoromethyl)heptanoate has a molecular weight of 386.16 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5,5,6,6,7,7,7-octafluoro-2-hydroxy-4-(trifluoromethyl)heptanoate is sourced from PubChem (CID 155658146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).