1-O-(2-ethoxyethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate

C13H16F8O5 — CID 91696135

IUPAC1-O-(2-ethoxyethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESCCOCCOC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C13H16F8O5/c1-2-24-5-6-25-8(22)3-4-9(23)26-7-11(16,17)13(20,21)12(18,19)10(14)15/h10H,2-7H2,1H3
InChIKeyKUIDTEBTQUUFRM-UHFFFAOYSA-N
MW404.25 g/mol
LogP3.06
Rot. Bonds12

About 1-O-(2-ethoxyethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate

1-O-(2-ethoxyethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (PubChem CID 91696135) has the molecular formula C13H16F8O5 and a molecular weight of 404.25 g/mol. Its IUPAC name is 1-O-(2-ethoxyethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.

Molecular Properties

Compound Name1-O-(2-ethoxyethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
PubChem CID91696135
Molecular FormulaC13H16F8O5
Molecular Weight404.25 g/mol
Exact Mass404.09
IUPAC Name1-O-(2-ethoxyethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESCCOCCOC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C13H16F8O5/c1-2-24-5-6-25-8(22)3-4-9(23)26-7-11(16,17)13(20,21)12(18,19)10(14)15/h10H,2-7H2,1H3
InChIKeyKUIDTEBTQUUFRM-UHFFFAOYSA-N
XLogP3.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Butanedioic acid, 2,2,3,3-tetrafluoro-, 1,4-diethyl ester
CID 67834
Succinic acid, di(2,2,3,3,4,4,5,5-octafluoropentyl) ester
CID 22373366
2-[2-(2-Ethoxyethoxy)ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91692261
2-(2-Methoxyethoxy)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91692264
2-(2-Butoxyethoxy)ethyl 2,2,3,3,3-pentafluoropropanoate
CID 91693632
2-(2-Butoxyethoxy)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91693673
2-[2-(2-Butoxyethoxy)ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91693674
2-(2-Ethoxyethoxy)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91694026
2-[2-(2-Methoxyethoxy)ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91694253
2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91694254
Succinic acid, hexyl 2,2,2-trifluoroethyl ester
CID 91728114
2-[2-[2-(2-Butoxyethoxy)ethoxy]ethoxy]ethyl 2,2,3,3,3-pentafluoropropanoate
CID 91730602

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-ethoxyethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The IUPAC name of 1-O-(2-ethoxyethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (CID 91696135) is 1-O-(2-ethoxyethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.
What is the SMILES notation for 1-O-(2-ethoxyethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The canonical SMILES for 1-O-(2-ethoxyethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is CCOCCOC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-(2-ethoxyethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The InChIKey is KUIDTEBTQUUFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F8O5/c1-2-24-5-6-25-8(22)3-4-9(23)26-7-11(16,17)13(20,21)12(18,19)10(14)15/h10H,2-7H2,1H3.
What are the key properties of 1-O-(2-ethoxyethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
1-O-(2-ethoxyethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate has a molecular weight of 404.25 g/mol, XLogP of 3.06, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-ethoxyethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is sourced from PubChem (CID 91696135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).