lithium 1,5-bis(2,2,2-trifluoroethoxy)pentan-3-olate

C9H13F6LiO3 — CID 175979999

IUPAClithium 1,5-bis(2,2,2-trifluoroethoxy)pentan-3-olate
SMILES[Li+].[O-]C(CCOCC(F)(F)F)CCOCC(F)(F)F
InChIInChI=1S/C9H13F6O3.Li/c10-8(11,12)5-17-3-1-7(16)2-4-18-6-9(13,14)15;/h7H,1-6H2;/q-1;+1
InChIKeyYYQDGHHVYBYNBP-UHFFFAOYSA-N
MW290.13 g/mol
LogP-1.34
Rot. Bonds8

About lithium 1,5-bis(2,2,2-trifluoroethoxy)pentan-3-olate

lithium 1,5-bis(2,2,2-trifluoroethoxy)pentan-3-olate (PubChem CID 175979999) has the molecular formula C9H13F6LiO3 and a molecular weight of 290.13 g/mol. Its IUPAC name is lithium 1,5-bis(2,2,2-trifluoroethoxy)pentan-3-olate.

Molecular Properties

Compound Namelithium 1,5-bis(2,2,2-trifluoroethoxy)pentan-3-olate
PubChem CID175979999
Molecular FormulaC9H13F6LiO3
Molecular Weight290.13 g/mol
Exact Mass290.09
IUPAC Namelithium 1,5-bis(2,2,2-trifluoroethoxy)pentan-3-olate
SMILES[Li+].[O-]C(CCOCC(F)(F)F)CCOCC(F)(F)F
InChIInChI=1S/C9H13F6O3.Li/c10-8(11,12)5-17-3-1-7(16)2-4-18-6-9(13,14)15;/h7H,1-6H2;/q-1;+1
InChIKeyYYQDGHHVYBYNBP-UHFFFAOYSA-N
XLogP-1.34
TPSA41.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 5-1.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze lithium 1,5-bis(2,2,2-trifluoroethoxy)pentan-3-olate 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 lithium 1,5-bis(2,2,2-trifluoroethoxy)pentan-3-olate?
The IUPAC name of lithium 1,5-bis(2,2,2-trifluoroethoxy)pentan-3-olate (CID 175979999) is lithium 1,5-bis(2,2,2-trifluoroethoxy)pentan-3-olate.
What is the SMILES notation for lithium 1,5-bis(2,2,2-trifluoroethoxy)pentan-3-olate?
The canonical SMILES for lithium 1,5-bis(2,2,2-trifluoroethoxy)pentan-3-olate is [Li+].[O-]C(CCOCC(F)(F)F)CCOCC(F)(F)F.
What is the InChIKey of lithium 1,5-bis(2,2,2-trifluoroethoxy)pentan-3-olate?
The InChIKey is YYQDGHHVYBYNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F6O3.Li/c10-8(11,12)5-17-3-1-7(16)2-4-18-6-9(13,14)15;/h7H,1-6H2;/q-1;+1.
What are the key properties of lithium 1,5-bis(2,2,2-trifluoroethoxy)pentan-3-olate?
lithium 1,5-bis(2,2,2-trifluoroethoxy)pentan-3-olate has a molecular weight of 290.13 g/mol, XLogP of -1.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1,5-bis(2,2,2-trifluoroethoxy)pentan-3-olate is sourced from PubChem (CID 175979999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).