lithium 5-methyl-6-oxabicyclo[3.1.0]hex-2-en-2-olate

C6H7LiO2 — CID 135045985

IUPAClithium 5-methyl-6-oxabicyclo[3.1.0]hex-2-en-2-olate
SMILESCC12CC=C([O-])C1O2.[Li+]
InChIInChI=1S/C6H8O2.Li/c1-6-3-2-4(7)5(6)8-6;/h2,5,7H,3H2,1H3;/q;+1/p-1
InChIKeyBPISBCRPSHMQLQ-UHFFFAOYSA-M
MW118.06 g/mol
LogP-3.20
Rot. Bonds

About lithium 5-methyl-6-oxabicyclo[3.1.0]hex-2-en-2-olate

lithium 5-methyl-6-oxabicyclo[3.1.0]hex-2-en-2-olate (PubChem CID 135045985) has the molecular formula C6H7LiO2 and a molecular weight of 118.06 g/mol. Its IUPAC name is lithium 5-methyl-6-oxabicyclo[3.1.0]hex-2-en-2-olate.

Molecular Properties

Compound Namelithium 5-methyl-6-oxabicyclo[3.1.0]hex-2-en-2-olate
PubChem CID135045985
Molecular FormulaC6H7LiO2
Molecular Weight118.06 g/mol
Exact Mass118.06
IUPAC Namelithium 5-methyl-6-oxabicyclo[3.1.0]hex-2-en-2-olate
SMILESCC12CC=C([O-])C1O2.[Li+]
InChIInChI=1S/C6H8O2.Li/c1-6-3-2-4(7)5(6)8-6;/h2,5,7H,3H2,1H3;/q;+1/p-1
InChIKeyBPISBCRPSHMQLQ-UHFFFAOYSA-M
XLogP-3.20
TPSA35.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.06
LogP ≤ 5-3.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze lithium 5-methyl-6-oxabicyclo[3.1.0]hex-2-en-2-olate 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

lithium (1R,6S)-6-methyl-7-oxabicyclo[4.1.0]hept-2-en-2-olate
CID 134890094
Lithium 6-methyl-7-oxabicyclo[4.1.0]hept-2-en-2-olate
CID 135045984
5-Methyl-6-oxabicyclo[3.1.0]hex-2-en-2-ol
CID 135045986

Frequently Asked Questions

What is the IUPAC name of lithium 5-methyl-6-oxabicyclo[3.1.0]hex-2-en-2-olate?
The IUPAC name of lithium 5-methyl-6-oxabicyclo[3.1.0]hex-2-en-2-olate (CID 135045985) is lithium 5-methyl-6-oxabicyclo[3.1.0]hex-2-en-2-olate.
What is the SMILES notation for lithium 5-methyl-6-oxabicyclo[3.1.0]hex-2-en-2-olate?
The canonical SMILES for lithium 5-methyl-6-oxabicyclo[3.1.0]hex-2-en-2-olate is CC12CC=C([O-])C1O2.[Li+].
What is the InChIKey of lithium 5-methyl-6-oxabicyclo[3.1.0]hex-2-en-2-olate?
The InChIKey is BPISBCRPSHMQLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8O2.Li/c1-6-3-2-4(7)5(6)8-6;/h2,5,7H,3H2,1H3;/q;+1/p-1.
What are the key properties of lithium 5-methyl-6-oxabicyclo[3.1.0]hex-2-en-2-olate?
lithium 5-methyl-6-oxabicyclo[3.1.0]hex-2-en-2-olate has a molecular weight of 118.06 g/mol, XLogP of -3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-methyl-6-oxabicyclo[3.1.0]hex-2-en-2-olate is sourced from PubChem (CID 135045985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).