1-O-hexyl 4-O-(2,2,2-trifluoroethyl) butanedioate

C12H19F3O4 — CID 91728114

IUPAC1-O-hexyl 4-O-(2,2,2-trifluoroethyl) butanedioate
SMILESCCCCCCOC(=O)CCC(=O)OCC(F)(F)F
InChIInChI=1S/C12H19F3O4/c1-2-3-4-5-8-18-10(16)6-7-11(17)19-9-12(13,14)15/h2-9H2,1H3
InChIKeyHXUKNYVIZNJLOI-UHFFFAOYSA-N
MW284.27 g/mol
LogP3.00
Rot. Bonds9

About 1-O-hexyl 4-O-(2,2,2-trifluoroethyl) butanedioate

1-O-hexyl 4-O-(2,2,2-trifluoroethyl) butanedioate (PubChem CID 91728114) has the molecular formula C12H19F3O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 1-O-hexyl 4-O-(2,2,2-trifluoroethyl) butanedioate.

Molecular Properties

Compound Name1-O-hexyl 4-O-(2,2,2-trifluoroethyl) butanedioate
PubChem CID91728114
Molecular FormulaC12H19F3O4
Molecular Weight284.27 g/mol
Exact Mass284.12
IUPAC Name1-O-hexyl 4-O-(2,2,2-trifluoroethyl) butanedioate
SMILESCCCCCCOC(=O)CCC(=O)OCC(F)(F)F
InChIInChI=1S/C12H19F3O4/c1-2-3-4-5-8-18-10(16)6-7-11(17)19-9-12(13,14)15/h2-9H2,1H3
InChIKeyHXUKNYVIZNJLOI-UHFFFAOYSA-N
XLogP3.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
Dihexyl succinate
CID 101308
Hexyl heptafluorobutanoate
CID 526452
Bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate
CID 58090242
Ethyl hexyl butanedioate
CID 14747217
Succinic acid, di(2,2,3,3,4,4,5,5-octafluoropentyl) ester
CID 22373366
2,2,3,3,4,4,5,5-Octafluoro-hexanedioic acid dibutyl ester
CID 14473835
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl 2-ethoxyethyl ester
CID 91696135
Succinic acid, hept-2-yl 2-fluoroethyl ester
CID 91719378
Succinic acid, heptyl 2,2,2-trifluoroethyl ester
CID 91728115
Succinic acid, octyl 2,2,2-trifluoroethyl ester
CID 91728116
Succinic acid, nonyl 2,2,2-trifluoroethyl ester
CID 91728117

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 4-O-(2,2,2-trifluoroethyl) butanedioate?
The IUPAC name of 1-O-hexyl 4-O-(2,2,2-trifluoroethyl) butanedioate (CID 91728114) is 1-O-hexyl 4-O-(2,2,2-trifluoroethyl) butanedioate.
What is the SMILES notation for 1-O-hexyl 4-O-(2,2,2-trifluoroethyl) butanedioate?
The canonical SMILES for 1-O-hexyl 4-O-(2,2,2-trifluoroethyl) butanedioate is CCCCCCOC(=O)CCC(=O)OCC(F)(F)F.
What is the InChIKey of 1-O-hexyl 4-O-(2,2,2-trifluoroethyl) butanedioate?
The InChIKey is HXUKNYVIZNJLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O4/c1-2-3-4-5-8-18-10(16)6-7-11(17)19-9-12(13,14)15/h2-9H2,1H3.
What are the key properties of 1-O-hexyl 4-O-(2,2,2-trifluoroethyl) butanedioate?
1-O-hexyl 4-O-(2,2,2-trifluoroethyl) butanedioate has a molecular weight of 284.27 g/mol, XLogP of 3.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 4-O-(2,2,2-trifluoroethyl) butanedioate is sourced from PubChem (CID 91728114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).