1-O-(2-ethoxyethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

C11H17F3O5 — CID 91732301

IUPAC1-O-(2-ethoxyethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCCOCCOC(=O)CCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C11H17F3O5/c1-3-17-6-7-18-9(15)4-5-10(16)19-8(2)11(12,13)14/h8H,3-7H2,1-2H3
InChIKeyJLUWHQYFJWEJHN-UHFFFAOYSA-N
MW286.25 g/mol
LogP1.84
Rot. Bonds8

About 1-O-(2-ethoxyethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

1-O-(2-ethoxyethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (PubChem CID 91732301) has the molecular formula C11H17F3O5 and a molecular weight of 286.25 g/mol. Its IUPAC name is 1-O-(2-ethoxyethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-(2-ethoxyethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
PubChem CID91732301
Molecular FormulaC11H17F3O5
Molecular Weight286.25 g/mol
Exact Mass286.10
IUPAC Name1-O-(2-ethoxyethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCCOCCOC(=O)CCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C11H17F3O5/c1-3-17-6-7-18-9(15)4-5-10(16)19-8(2)11(12,13)14/h8H,3-7H2,1-2H3
InChIKeyJLUWHQYFJWEJHN-UHFFFAOYSA-N
XLogP1.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Butanedioic acid, 2,2,3,3-tetrafluoro-, 1,4-diethyl ester
CID 67834
1-Propoxypropan-2-ol, heptafluorobutyrate
CID 91691929
2-[2-(2-Ethoxyethoxy)ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91692261
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
1-Ethoxy-2-propanol, heptafluorobutyrate
CID 91694220
2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91694254
Succinic acid, 1,1,1-trifluoroprop-2-yl tetrahydrofurfuryl ester
CID 91695862
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl 2-ethoxyethyl ester
CID 91696135
1,2-Propanediol, bis(heptafluorobutyrate)
CID 91725192
Succinic acid, 1,1,1-trifluoroprop-2-yl neopentyl ester
CID 91732290
Succinic acid, 3-methylbutyl 1,1,1-trifluoro-2-propyl ester
CID 91732297

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-ethoxyethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The IUPAC name of 1-O-(2-ethoxyethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (CID 91732301) is 1-O-(2-ethoxyethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.
What is the SMILES notation for 1-O-(2-ethoxyethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The canonical SMILES for 1-O-(2-ethoxyethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is CCOCCOC(=O)CCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1-O-(2-ethoxyethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The InChIKey is JLUWHQYFJWEJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O5/c1-3-17-6-7-18-9(15)4-5-10(16)19-8(2)11(12,13)14/h8H,3-7H2,1-2H3.
What are the key properties of 1-O-(2-ethoxyethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
1-O-(2-ethoxyethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate has a molecular weight of 286.25 g/mol, XLogP of 1.84, 8 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-(1,1,1-trifluoropropan-2-yl) butanedioate is sourced from PubChem (CID 91732301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).