ethyl 3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzoate

C18H17F11O3 — CID 156763351

IUPACethyl 3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzoate
SMILESCCOC(=O)c1cccc(C(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC)c1
InChIInChI=1S/C18H17F11O3/c1-4-32-12(30)10-6-5-7-11(8-10)13(2,31-3)9-14(19,20)15(21,22)16(23,24)17(25,26)18(27,28)29/h5-8H,4,9H2,1-3H3
InChIKeyLCHAJQQOLFGASF-UHFFFAOYSA-N
MW490.31 g/mol
LogP6.22
Rot. Bonds9

About ethyl 3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzoate

ethyl 3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzoate (PubChem CID 156763351) has the molecular formula C18H17F11O3 and a molecular weight of 490.31 g/mol. Its IUPAC name is ethyl 3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzoate
PubChem CID156763351
Molecular FormulaC18H17F11O3
Molecular Weight490.31 g/mol
Exact Mass490.10
IUPAC Nameethyl 3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzoate
SMILESCCOC(=O)c1cccc(C(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC)c1
InChIInChI=1S/C18H17F11O3/c1-4-32-12(30)10-6-5-7-11(8-10)13(2,31-3)9-14(19,20)15(21,22)16(23,24)17(25,26)18(27,28)29/h5-8H,4,9H2,1-3H3
InChIKeyLCHAJQQOLFGASF-UHFFFAOYSA-N
XLogP6.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.31
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzoate with MolForge

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Related Compounds

ethyl 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzoate
CID 156764366
1-chloro-3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene
CID 156763952
(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
CID 156765058
N,N-dimethyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)aniline
CID 156763948
methyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate
CID 156763945
3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-methoxyundecan-2-yl)benzonitrile
CID 156765174
1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
CID 175158553
1-(2-methylpropoxy)-3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
CID 156763335
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
1-iodo-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
CID 156763960
2-ethoxyethyl 3-(trifluoromethyl)benzoate
CID 78788467

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzoate?
The IUPAC name of ethyl 3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzoate (CID 156763351) is ethyl 3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzoate.
What is the SMILES notation for ethyl 3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzoate?
The canonical SMILES for ethyl 3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzoate is CCOC(=O)c1cccc(C(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC)c1.
What is the InChIKey of ethyl 3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzoate?
The InChIKey is LCHAJQQOLFGASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F11O3/c1-4-32-12(30)10-6-5-7-11(8-10)13(2,31-3)9-14(19,20)15(21,22)16(23,24)17(25,26)18(27,28)29/h5-8H,4,9H2,1-3H3.
What are the key properties of ethyl 3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzoate?
ethyl 3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzoate has a molecular weight of 490.31 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzoate is sourced from PubChem (CID 156763351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).