1-O-octyl 5-O-(2,2,2-trifluoroethyl) pentanedioate

C15H25F3O4 — CID 91708884

IUPAC1-O-octyl 5-O-(2,2,2-trifluoroethyl) pentanedioate
SMILESCCCCCCCCOC(=O)CCCC(=O)OCC(F)(F)F
InChIInChI=1S/C15H25F3O4/c1-2-3-4-5-6-7-11-21-13(19)9-8-10-14(20)22-12-15(16,17)18/h2-12H2,1H3
InChIKeyCHQOAXJUTGFCFP-UHFFFAOYSA-N
MW326.36 g/mol
LogP4.17
Rot. Bonds12

About 1-O-octyl 5-O-(2,2,2-trifluoroethyl) pentanedioate

1-O-octyl 5-O-(2,2,2-trifluoroethyl) pentanedioate (PubChem CID 91708884) has the molecular formula C15H25F3O4 and a molecular weight of 326.36 g/mol. Its IUPAC name is 1-O-octyl 5-O-(2,2,2-trifluoroethyl) pentanedioate.

Molecular Properties

Compound Name1-O-octyl 5-O-(2,2,2-trifluoroethyl) pentanedioate
PubChem CID91708884
Molecular FormulaC15H25F3O4
Molecular Weight326.36 g/mol
Exact Mass326.17
IUPAC Name1-O-octyl 5-O-(2,2,2-trifluoroethyl) pentanedioate
SMILESCCCCCCCCOC(=O)CCCC(=O)OCC(F)(F)F
InChIInChI=1S/C15H25F3O4/c1-2-3-4-5-6-7-11-21-13(19)9-8-10-14(20)22-12-15(16,17)18/h2-12H2,1H3
InChIKeyCHQOAXJUTGFCFP-UHFFFAOYSA-N
XLogP4.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-octyl 5-O-(2,2,2-trifluoroethyl) pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pentanedioic acid, 1,5-didecyl ester
CID 77191
Pentanoic acid, 2,2,3,3,4,4,5,5-octafluoro-, octyl ester
CID 3085851
Ditridecyl glutarate
CID 3015306
4OctOCO butyric acid
CID 454071
Dioctyl glutarate
CID 118554
Didodecyl glutarate
CID 3015303
Dinonyl pentanedioate
CID 3085798
Diethyl 4,4,5,5-tetrafluorooctanedioate
CID 15093645
4,4,5,5,6,6,7,7-Octafluorodecanedioic acid diethyl ester
CID 15093646
Diethyl 2,2-difluoropentanedioate
CID 20455495
2,2,9,9-Tetrafluoro-decanedioic acid diethyl ester
CID 10065200
Glutaric acid, 2,2,3,3-tetrafluoropropyl dodec-9-yn-1-yl ester
CID 91694532

Frequently Asked Questions

What is the IUPAC name of 1-O-octyl 5-O-(2,2,2-trifluoroethyl) pentanedioate?
The IUPAC name of 1-O-octyl 5-O-(2,2,2-trifluoroethyl) pentanedioate (CID 91708884) is 1-O-octyl 5-O-(2,2,2-trifluoroethyl) pentanedioate.
What is the SMILES notation for 1-O-octyl 5-O-(2,2,2-trifluoroethyl) pentanedioate?
The canonical SMILES for 1-O-octyl 5-O-(2,2,2-trifluoroethyl) pentanedioate is CCCCCCCCOC(=O)CCCC(=O)OCC(F)(F)F.
What is the InChIKey of 1-O-octyl 5-O-(2,2,2-trifluoroethyl) pentanedioate?
The InChIKey is CHQOAXJUTGFCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3O4/c1-2-3-4-5-6-7-11-21-13(19)9-8-10-14(20)22-12-15(16,17)18/h2-12H2,1H3.
What are the key properties of 1-O-octyl 5-O-(2,2,2-trifluoroethyl) pentanedioate?
1-O-octyl 5-O-(2,2,2-trifluoroethyl) pentanedioate has a molecular weight of 326.36 g/mol, XLogP of 4.17, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-octyl 5-O-(2,2,2-trifluoroethyl) pentanedioate is sourced from PubChem (CID 91708884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).