lithium 1-tert-butyl-3-(methoxymethoxy)benzene-5-ide

C12H17LiO2 — CID 23691457

IUPAClithium 1-tert-butyl-3-(methoxymethoxy)benzene-5-ide
SMILESCOCOc1c[c-]cc(C(C)(C)C)c1.[Li+]
InChIInChI=1S/C12H17O2.Li/c1-12(2,3)10-6-5-7-11(8-10)14-9-13-4;/h6-8H,9H2,1-4H3;/q-1;+1
InChIKeyOPZUWHCCDZDDAD-UHFFFAOYSA-N
MW200.21 g/mol
LogP-0.23
Rot. Bonds3

About lithium 1-tert-butyl-3-(methoxymethoxy)benzene-5-ide

lithium 1-tert-butyl-3-(methoxymethoxy)benzene-5-ide (PubChem CID 23691457) has the molecular formula C12H17LiO2 and a molecular weight of 200.21 g/mol. Its IUPAC name is lithium 1-tert-butyl-3-(methoxymethoxy)benzene-5-ide.

Molecular Properties

Compound Namelithium 1-tert-butyl-3-(methoxymethoxy)benzene-5-ide
PubChem CID23691457
Molecular FormulaC12H17LiO2
Molecular Weight200.21 g/mol
Exact Mass200.14
IUPAC Namelithium 1-tert-butyl-3-(methoxymethoxy)benzene-5-ide
SMILESCOCOc1c[c-]cc(C(C)(C)C)c1.[Li+]
InChIInChI=1S/C12H17O2.Li/c1-12(2,3)10-6-5-7-11(8-10)14-9-13-4;/h6-8H,9H2,1-4H3;/q-1;+1
InChIKeyOPZUWHCCDZDDAD-UHFFFAOYSA-N
XLogP-0.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

lithium 1-fluoro-3-(methoxymethoxy)benzene-5-ide
CID 23706805
1,3-ditert-butyl-5-[(3,5-ditert-butylphenoxy)methoxy]benzene
CID 21044549
1,3-ditert-butylbenzene-5-ide;yttrium
CID 156851219
1,4-bis(methoxymethoxy)benzene
CID 542643
magnesium;1,3-ditert-butylbenzene-5-ide;iodide
CID 89428717
1,3-dimethoxy-5-(methoxymethoxy)benzene
CID 11194953
2-tert-butyl-5-(methoxymethoxy)benzonitrile
CID 146376695
1-tert-butyl-2-fluoro-4-(methoxymethoxy)benzene
CID 146377288
1-(methoxymethoxy)-4-[1-[2-[4-(methoxymethoxy)phenyl]-2-methylpropoxy]-2-methylpropan-2-yl]benzene
CID 57168738
2-bromo-1-chloro-4-(methoxymethoxy)benzene
CID 162421095
1-(methoxymethoxy)-4-(trifluoromethyl)benzene
CID 11009076
3-(methoxymethoxy)-N-(methylsulfanylmethyl)-5-(trifluoromethyl)aniline
CID 141449700

Frequently Asked Questions

What is the IUPAC name of lithium 1-tert-butyl-3-(methoxymethoxy)benzene-5-ide?
The IUPAC name of lithium 1-tert-butyl-3-(methoxymethoxy)benzene-5-ide (CID 23691457) is lithium 1-tert-butyl-3-(methoxymethoxy)benzene-5-ide.
What is the SMILES notation for lithium 1-tert-butyl-3-(methoxymethoxy)benzene-5-ide?
The canonical SMILES for lithium 1-tert-butyl-3-(methoxymethoxy)benzene-5-ide is COCOc1c[c-]cc(C(C)(C)C)c1.[Li+].
What is the InChIKey of lithium 1-tert-butyl-3-(methoxymethoxy)benzene-5-ide?
The InChIKey is OPZUWHCCDZDDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O2.Li/c1-12(2,3)10-6-5-7-11(8-10)14-9-13-4;/h6-8H,9H2,1-4H3;/q-1;+1.
What are the key properties of lithium 1-tert-butyl-3-(methoxymethoxy)benzene-5-ide?
lithium 1-tert-butyl-3-(methoxymethoxy)benzene-5-ide has a molecular weight of 200.21 g/mol, XLogP of -0.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-tert-butyl-3-(methoxymethoxy)benzene-5-ide is sourced from PubChem (CID 23691457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).