4-O-butyl 1-O-(2,2,2-trifluoroethyl) 3-(1-carboxyoxyethyl)-2,2-dimethylbutanedioate

C15H23F3O7 — CID 58150308

IUPAC4-O-butyl 1-O-(2,2,2-trifluoroethyl) 3-(1-carboxyoxyethyl)-2,2-dimethylbutanedioate
SMILESCCCCOC(=O)C(C(C)OC(=O)O)C(C)(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C15H23F3O7/c1-5-6-7-23-11(19)10(9(2)25-13(21)22)14(3,4)12(20)24-8-15(16,17)18/h9-10H,5-8H2,1-4H3,(H,21,22)
InChIKeyAUQNONZCUYQJPB-UHFFFAOYSA-N
MW372.34 g/mol
LogP3.16
Rot. Bonds9

About 4-O-butyl 1-O-(2,2,2-trifluoroethyl) 3-(1-carboxyoxyethyl)-2,2-dimethylbutanedioate

4-O-butyl 1-O-(2,2,2-trifluoroethyl) 3-(1-carboxyoxyethyl)-2,2-dimethylbutanedioate (PubChem CID 58150308) has the molecular formula C15H23F3O7 and a molecular weight of 372.34 g/mol. Its IUPAC name is 4-O-butyl 1-O-(2,2,2-trifluoroethyl) 3-(1-carboxyoxyethyl)-2,2-dimethylbutanedioate.

Molecular Properties

Compound Name4-O-butyl 1-O-(2,2,2-trifluoroethyl) 3-(1-carboxyoxyethyl)-2,2-dimethylbutanedioate
PubChem CID58150308
Molecular FormulaC15H23F3O7
Molecular Weight372.34 g/mol
Exact Mass372.14
IUPAC Name4-O-butyl 1-O-(2,2,2-trifluoroethyl) 3-(1-carboxyoxyethyl)-2,2-dimethylbutanedioate
SMILESCCCCOC(=O)C(C(C)OC(=O)O)C(C)(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C15H23F3O7/c1-5-6-7-23-11(19)10(9(2)25-13(21)22)14(3,4)12(20)24-8-15(16,17)18/h9-10H,5-8H2,1-4H3,(H,21,22)
InChIKeyAUQNONZCUYQJPB-UHFFFAOYSA-N
XLogP3.16
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-butyl 1-O-(2,2,2-trifluoroethyl) 3-(1-carboxyoxyethyl)-2,2-dimethylbutanedioate?
The IUPAC name of 4-O-butyl 1-O-(2,2,2-trifluoroethyl) 3-(1-carboxyoxyethyl)-2,2-dimethylbutanedioate (CID 58150308) is 4-O-butyl 1-O-(2,2,2-trifluoroethyl) 3-(1-carboxyoxyethyl)-2,2-dimethylbutanedioate.
What is the SMILES notation for 4-O-butyl 1-O-(2,2,2-trifluoroethyl) 3-(1-carboxyoxyethyl)-2,2-dimethylbutanedioate?
The canonical SMILES for 4-O-butyl 1-O-(2,2,2-trifluoroethyl) 3-(1-carboxyoxyethyl)-2,2-dimethylbutanedioate is CCCCOC(=O)C(C(C)OC(=O)O)C(C)(C)C(=O)OCC(F)(F)F.
What is the InChIKey of 4-O-butyl 1-O-(2,2,2-trifluoroethyl) 3-(1-carboxyoxyethyl)-2,2-dimethylbutanedioate?
The InChIKey is AUQNONZCUYQJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3O7/c1-5-6-7-23-11(19)10(9(2)25-13(21)22)14(3,4)12(20)24-8-15(16,17)18/h9-10H,5-8H2,1-4H3,(H,21,22).
What are the key properties of 4-O-butyl 1-O-(2,2,2-trifluoroethyl) 3-(1-carboxyoxyethyl)-2,2-dimethylbutanedioate?
4-O-butyl 1-O-(2,2,2-trifluoroethyl) 3-(1-carboxyoxyethyl)-2,2-dimethylbutanedioate has a molecular weight of 372.34 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-butyl 1-O-(2,2,2-trifluoroethyl) 3-(1-carboxyoxyethyl)-2,2-dimethylbutanedioate is sourced from PubChem (CID 58150308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).