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

C19H33F3O4 — CID 91708879

IUPAC1-O-dodecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCC(=O)OCC(F)(F)F
InChIInChI=1S/C19H33F3O4/c1-2-3-4-5-6-7-8-9-10-11-15-25-17(23)13-12-14-18(24)26-16-19(20,21)22/h2-16H2,1H3
InChIKeyMHUFPHWQGWVTLE-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.73
Rot. Bonds16

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

1-O-dodecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate (PubChem CID 91708879) has the molecular formula C19H33F3O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-O-dodecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate.

Molecular Properties

Compound Name1-O-dodecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate
PubChem CID91708879
Molecular FormulaC19H33F3O4
Molecular Weight382.46 g/mol
Exact Mass382.23
IUPAC Name1-O-dodecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCC(=O)OCC(F)(F)F
InChIInChI=1S/C19H33F3O4/c1-2-3-4-5-6-7-8-9-10-11-15-25-17(23)13-12-14-18(24)26-16-19(20,21)22/h2-16H2,1H3
InChIKeyMHUFPHWQGWVTLE-UHFFFAOYSA-N
XLogP5.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-dodecyl 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

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate?
The IUPAC name of 1-O-dodecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate (CID 91708879) is 1-O-dodecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate.
What is the SMILES notation for 1-O-dodecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate?
The canonical SMILES for 1-O-dodecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate is CCCCCCCCCCCCOC(=O)CCCC(=O)OCC(F)(F)F.
What is the InChIKey of 1-O-dodecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate?
The InChIKey is MHUFPHWQGWVTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33F3O4/c1-2-3-4-5-6-7-8-9-10-11-15-25-17(23)13-12-14-18(24)26-16-19(20,21)22/h2-16H2,1H3.
What are the key properties of 1-O-dodecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate?
1-O-dodecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate has a molecular weight of 382.46 g/mol, XLogP of 5.73, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate is sourced from PubChem (CID 91708879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).