ethyl 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzoate

C20H17F15O3 — CID 156764366

IUPACethyl 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzoate
SMILESCCOC(=O)c1cccc(C(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC)c1
InChIInChI=1S/C20H17F15O3/c1-4-38-12(36)10-6-5-7-11(8-10)13(2,37-3)9-14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h5-8H,4,9H2,1-3H3
InChIKeyUGFGPBAOGLVPQE-UHFFFAOYSA-N
MW590.32 g/mol
LogP7.49
Rot. Bonds11

About ethyl 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzoate

ethyl 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzoate (PubChem CID 156764366) has the molecular formula C20H17F15O3 and a molecular weight of 590.32 g/mol. Its IUPAC name is ethyl 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzoate
PubChem CID156764366
Molecular FormulaC20H17F15O3
Molecular Weight590.32 g/mol
Exact Mass590.09
IUPAC Nameethyl 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzoate
SMILESCCOC(=O)c1cccc(C(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC)c1
InChIInChI=1S/C20H17F15O3/c1-4-38-12(36)10-6-5-7-11(8-10)13(2,37-3)9-14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h5-8H,4,9H2,1-3H3
InChIKeyUGFGPBAOGLVPQE-UHFFFAOYSA-N
XLogP7.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.32
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzoate
CID 156763351
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-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzoate?
The IUPAC name of 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) is ethyl 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzoate.
What is the SMILES notation for ethyl 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzoate?
The canonical SMILES for ethyl 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzoate is CCOC(=O)c1cccc(C(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC)c1.
What is the InChIKey of ethyl 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzoate?
The InChIKey is UGFGPBAOGLVPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F15O3/c1-4-38-12(36)10-6-5-7-11(8-10)13(2,37-3)9-14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h5-8H,4,9H2,1-3H3.
What are the key properties of ethyl 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzoate?
ethyl 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzoate has a molecular weight of 590.32 g/mol, XLogP of 7.49, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzoate is sourced from PubChem (CID 156764366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).