lithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-olate

C13H19LiO — CID 23686260

IUPAClithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-olate
SMILESC=CC/C([O-])=C1\C(C)=CCCC1(C)C.[Li+]
InChIInChI=1S/C13H20O.Li/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4;/h5,8,14H,1,6-7,9H2,2-4H3;/q;+1/p-1/b12-11-;
InChIKeyUJQJFWUKVCOOAJ-AFEZEDKISA-M
MW198.23 g/mol
LogP-0.05
Rot. Bonds2

About lithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-olate

lithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-olate (PubChem CID 23686260) has the molecular formula C13H19LiO and a molecular weight of 198.23 g/mol. Its IUPAC name is lithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-olate.

Molecular Properties

Compound Namelithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-olate
PubChem CID23686260
Molecular FormulaC13H19LiO
Molecular Weight198.23 g/mol
Exact Mass198.16
IUPAC Namelithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-olate
SMILESC=CC/C([O-])=C1\C(C)=CCCC1(C)C.[Li+]
InChIInChI=1S/C13H20O.Li/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4;/h5,8,14H,1,6-7,9H2,2-4H3;/q;+1/p-1/b12-11-;
InChIKeyUJQJFWUKVCOOAJ-AFEZEDKISA-M
XLogP-0.05
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-olate?
The IUPAC name of lithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-olate (CID 23686260) is lithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-olate.
What is the SMILES notation for lithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-olate?
The canonical SMILES for lithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-olate is C=CC/C([O-])=C1\C(C)=CCCC1(C)C.[Li+].
What is the InChIKey of lithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-olate?
The InChIKey is UJQJFWUKVCOOAJ-AFEZEDKISA-M. The full InChI is InChI=1S/C13H20O.Li/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4;/h5,8,14H,1,6-7,9H2,2-4H3;/q;+1/p-1/b12-11-;.
What are the key properties of lithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-olate?
lithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-olate has a molecular weight of 198.23 g/mol, XLogP of -0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-olate is sourced from PubChem (CID 23686260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).