lithium 4-(1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yloxy)butan-2-olate

C9H9F10LiO2 — CID 175979990

IUPAClithium 4-(1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yloxy)butan-2-olate
SMILESCC([O-])CCOC(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.[Li+]
InChIInChI=1S/C9H9F10O2.Li/c1-4(20)2-3-21-5(6(10,11)8(14,15)16)7(12,13)9(17,18)19;/h4-5H,2-3H2,1H3;/q-1;+1
InChIKeyBVLQKFPTOJRIIX-UHFFFAOYSA-N
MW346.09 g/mol
LogP-0.09
Rot. Bonds6

About lithium 4-(1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yloxy)butan-2-olate

lithium 4-(1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yloxy)butan-2-olate (PubChem CID 175979990) has the molecular formula C9H9F10LiO2 and a molecular weight of 346.09 g/mol. Its IUPAC name is lithium 4-(1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yloxy)butan-2-olate.

Molecular Properties

Compound Namelithium 4-(1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yloxy)butan-2-olate
PubChem CID175979990
Molecular FormulaC9H9F10LiO2
Molecular Weight346.09 g/mol
Exact Mass346.06
IUPAC Namelithium 4-(1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yloxy)butan-2-olate
SMILESCC([O-])CCOC(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.[Li+]
InChIInChI=1S/C9H9F10O2.Li/c1-4(20)2-3-21-5(6(10,11)8(14,15)16)7(12,13)9(17,18)19;/h4-5H,2-3H2,1H3;/q-1;+1
InChIKeyBVLQKFPTOJRIIX-UHFFFAOYSA-N
XLogP-0.09
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.09
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze lithium 4-(1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yloxy)butan-2-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium 4-(1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yloxy)butan-2-olate?
The IUPAC name of lithium 4-(1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yloxy)butan-2-olate (CID 175979990) is lithium 4-(1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yloxy)butan-2-olate.
What is the SMILES notation for lithium 4-(1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yloxy)butan-2-olate?
The canonical SMILES for lithium 4-(1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yloxy)butan-2-olate is CC([O-])CCOC(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.[Li+].
What is the InChIKey of lithium 4-(1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yloxy)butan-2-olate?
The InChIKey is BVLQKFPTOJRIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F10O2.Li/c1-4(20)2-3-21-5(6(10,11)8(14,15)16)7(12,13)9(17,18)19;/h4-5H,2-3H2,1H3;/q-1;+1.
What are the key properties of lithium 4-(1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yloxy)butan-2-olate?
lithium 4-(1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yloxy)butan-2-olate has a molecular weight of 346.09 g/mol, XLogP of -0.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-(1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yloxy)butan-2-olate is sourced from PubChem (CID 175979990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).