lithium 5,6-dimethyl-3-methylidene-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxocyclohexa-1,5-dien-1-olate

C14H19LiO3 — CID 134894760

IUPAClithium 5,6-dimethyl-3-methylidene-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxocyclohexa-1,5-dien-1-olate
SMILESC=C1C(=O)C(C)=C(C)C([O-])=C1COC(C)(C)C.[Li+]
InChIInChI=1S/C14H20O3.Li/c1-8-9(2)13(16)11(10(3)12(8)15)7-17-14(4,5)6;/h16H,3,7H2,1-2,4-6H3;/q;+1/p-1
InChIKeyIZDVMRWALJZQOY-UHFFFAOYSA-M
MW242.24 g/mol
LogP-1.10
Rot. Bonds2

About lithium 5,6-dimethyl-3-methylidene-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxocyclohexa-1,5-dien-1-olate

lithium 5,6-dimethyl-3-methylidene-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxocyclohexa-1,5-dien-1-olate (PubChem CID 134894760) has the molecular formula C14H19LiO3 and a molecular weight of 242.24 g/mol. Its IUPAC name is lithium 5,6-dimethyl-3-methylidene-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxocyclohexa-1,5-dien-1-olate.

Molecular Properties

Compound Namelithium 5,6-dimethyl-3-methylidene-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxocyclohexa-1,5-dien-1-olate
PubChem CID134894760
Molecular FormulaC14H19LiO3
Molecular Weight242.24 g/mol
Exact Mass242.15
IUPAC Namelithium 5,6-dimethyl-3-methylidene-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxocyclohexa-1,5-dien-1-olate
SMILESC=C1C(=O)C(C)=C(C)C([O-])=C1COC(C)(C)C.[Li+]
InChIInChI=1S/C14H20O3.Li/c1-8-9(2)13(16)11(10(3)12(8)15)7-17-14(4,5)6;/h16H,3,7H2,1-2,4-6H3;/q;+1/p-1
InChIKeyIZDVMRWALJZQOY-UHFFFAOYSA-M
XLogP-1.10
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 5-1.10
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 5,6-dimethyl-3-methylidene-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxocyclohexa-1,5-dien-1-olate?
The IUPAC name of lithium 5,6-dimethyl-3-methylidene-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxocyclohexa-1,5-dien-1-olate (CID 134894760) is lithium 5,6-dimethyl-3-methylidene-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxocyclohexa-1,5-dien-1-olate.
What is the SMILES notation for lithium 5,6-dimethyl-3-methylidene-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxocyclohexa-1,5-dien-1-olate?
The canonical SMILES for lithium 5,6-dimethyl-3-methylidene-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxocyclohexa-1,5-dien-1-olate is C=C1C(=O)C(C)=C(C)C([O-])=C1COC(C)(C)C.[Li+].
What is the InChIKey of lithium 5,6-dimethyl-3-methylidene-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxocyclohexa-1,5-dien-1-olate?
The InChIKey is IZDVMRWALJZQOY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20O3.Li/c1-8-9(2)13(16)11(10(3)12(8)15)7-17-14(4,5)6;/h16H,3,7H2,1-2,4-6H3;/q;+1/p-1.
What are the key properties of lithium 5,6-dimethyl-3-methylidene-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxocyclohexa-1,5-dien-1-olate?
lithium 5,6-dimethyl-3-methylidene-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxocyclohexa-1,5-dien-1-olate has a molecular weight of 242.24 g/mol, XLogP of -1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5,6-dimethyl-3-methylidene-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxocyclohexa-1,5-dien-1-olate is sourced from PubChem (CID 134894760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).