lithium 2-(methoxymethyl)-5,6-dimethyl-3-methylidene-4-oxocyclohexa-1,5-dien-1-olate

C11H13LiO3 — CID 134876468

IUPAClithium 2-(methoxymethyl)-5,6-dimethyl-3-methylidene-4-oxocyclohexa-1,5-dien-1-olate
SMILESC=C1C(=O)C(C)=C(C)C([O-])=C1COC.[Li+]
InChIInChI=1S/C11H14O3.Li/c1-6-7(2)11(13)9(5-14-4)8(3)10(6)12;/h13H,3,5H2,1-2,4H3;/q;+1/p-1
InChIKeyNJZXAOUADGUMDN-UHFFFAOYSA-M
MW200.16 g/mol
LogP-2.27
Rot. Bonds2

About lithium 2-(methoxymethyl)-5,6-dimethyl-3-methylidene-4-oxocyclohexa-1,5-dien-1-olate

lithium 2-(methoxymethyl)-5,6-dimethyl-3-methylidene-4-oxocyclohexa-1,5-dien-1-olate (PubChem CID 134876468) has the molecular formula C11H13LiO3 and a molecular weight of 200.16 g/mol. Its IUPAC name is lithium 2-(methoxymethyl)-5,6-dimethyl-3-methylidene-4-oxocyclohexa-1,5-dien-1-olate.

Molecular Properties

Compound Namelithium 2-(methoxymethyl)-5,6-dimethyl-3-methylidene-4-oxocyclohexa-1,5-dien-1-olate
PubChem CID134876468
Molecular FormulaC11H13LiO3
Molecular Weight200.16 g/mol
Exact Mass200.10
IUPAC Namelithium 2-(methoxymethyl)-5,6-dimethyl-3-methylidene-4-oxocyclohexa-1,5-dien-1-olate
SMILESC=C1C(=O)C(C)=C(C)C([O-])=C1COC.[Li+]
InChIInChI=1S/C11H14O3.Li/c1-6-7(2)11(13)9(5-14-4)8(3)10(6)12;/h13H,3,5H2,1-2,4H3;/q;+1/p-1
InChIKeyNJZXAOUADGUMDN-UHFFFAOYSA-M
XLogP-2.27
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 5-2.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium 2-(methoxymethyl)-5,6-dimethyl-3-methylidene-4-oxocyclohexa-1,5-dien-1-olate?
The IUPAC name of lithium 2-(methoxymethyl)-5,6-dimethyl-3-methylidene-4-oxocyclohexa-1,5-dien-1-olate (CID 134876468) is lithium 2-(methoxymethyl)-5,6-dimethyl-3-methylidene-4-oxocyclohexa-1,5-dien-1-olate.
What is the SMILES notation for lithium 2-(methoxymethyl)-5,6-dimethyl-3-methylidene-4-oxocyclohexa-1,5-dien-1-olate?
The canonical SMILES for lithium 2-(methoxymethyl)-5,6-dimethyl-3-methylidene-4-oxocyclohexa-1,5-dien-1-olate is C=C1C(=O)C(C)=C(C)C([O-])=C1COC.[Li+].
What is the InChIKey of lithium 2-(methoxymethyl)-5,6-dimethyl-3-methylidene-4-oxocyclohexa-1,5-dien-1-olate?
The InChIKey is NJZXAOUADGUMDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14O3.Li/c1-6-7(2)11(13)9(5-14-4)8(3)10(6)12;/h13H,3,5H2,1-2,4H3;/q;+1/p-1.
What are the key properties of lithium 2-(methoxymethyl)-5,6-dimethyl-3-methylidene-4-oxocyclohexa-1,5-dien-1-olate?
lithium 2-(methoxymethyl)-5,6-dimethyl-3-methylidene-4-oxocyclohexa-1,5-dien-1-olate has a molecular weight of 200.16 g/mol, XLogP of -2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-(methoxymethyl)-5,6-dimethyl-3-methylidene-4-oxocyclohexa-1,5-dien-1-olate is sourced from PubChem (CID 134876468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).