lithium pentyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

C13H24LiNO3 — CID 177438170

IUPAClithium pentyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCC[CH-]OC(=O)N1C(C)(C)COC1(C)C.[Li+]
InChIInChI=1S/C13H24NO3.Li/c1-6-7-8-9-16-11(15)14-12(2,3)10-17-13(14,4)5;/h9H,6-8,10H2,1-5H3;/q-1;+1
InChIKeyZPMOPGPMCKDYPF-UHFFFAOYSA-N
MW249.28 g/mol
LogP0.33
Rot. Bonds4

About lithium pentyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

lithium pentyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 177438170) has the molecular formula C13H24LiNO3 and a molecular weight of 249.28 g/mol. Its IUPAC name is lithium pentyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namelithium pentyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
PubChem CID177438170
Molecular FormulaC13H24LiNO3
Molecular Weight249.28 g/mol
Exact Mass249.19
IUPAC Namelithium pentyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCC[CH-]OC(=O)N1C(C)(C)COC1(C)C.[Li+]
InChIInChI=1S/C13H24NO3.Li/c1-6-7-8-9-16-11(15)14-12(2,3)10-17-13(14,4)5;/h9H,6-8,10H2,1-5H3;/q-1;+1
InChIKeyZPMOPGPMCKDYPF-UHFFFAOYSA-N
XLogP0.33
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium pentyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of lithium pentyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (CID 177438170) is lithium pentyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for lithium pentyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for lithium pentyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is CCCC[CH-]OC(=O)N1C(C)(C)COC1(C)C.[Li+].
What is the InChIKey of lithium pentyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is ZPMOPGPMCKDYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24NO3.Li/c1-6-7-8-9-16-11(15)14-12(2,3)10-17-13(14,4)5;/h9H,6-8,10H2,1-5H3;/q-1;+1.
What are the key properties of lithium pentyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
lithium pentyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 249.28 g/mol, XLogP of 0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium pentyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 177438170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).