lithium 1,3-ditert-butyl-2-methoxybenzene-5-ide

C15H23LiO — CID 15310792

IUPAClithium 1,3-ditert-butyl-2-methoxybenzene-5-ide
SMILESCOc1c(C(C)(C)C)c[c-]cc1C(C)(C)C.[Li+]
InChIInChI=1S/C15H23O.Li/c1-14(2,3)11-9-8-10-12(13(11)16-7)15(4,5)6;/h9-10H,1-7H3;/q-1;+1
InChIKeyJWHTTYDYMSVIOT-UHFFFAOYSA-N
MW226.29 g/mol
LogP1.09
Rot. Bonds1

About lithium 1,3-ditert-butyl-2-methoxybenzene-5-ide

lithium 1,3-ditert-butyl-2-methoxybenzene-5-ide (PubChem CID 15310792) has the molecular formula C15H23LiO and a molecular weight of 226.29 g/mol. Its IUPAC name is lithium 1,3-ditert-butyl-2-methoxybenzene-5-ide.

Molecular Properties

Compound Namelithium 1,3-ditert-butyl-2-methoxybenzene-5-ide
PubChem CID15310792
Molecular FormulaC15H23LiO
Molecular Weight226.29 g/mol
Exact Mass226.19
IUPAC Namelithium 1,3-ditert-butyl-2-methoxybenzene-5-ide
SMILESCOc1c(C(C)(C)C)c[c-]cc1C(C)(C)C.[Li+]
InChIInChI=1S/C15H23O.Li/c1-14(2,3)11-9-8-10-12(13(11)16-7)15(4,5)6;/h9-10H,1-7H3;/q-1;+1
InChIKeyJWHTTYDYMSVIOT-UHFFFAOYSA-N
XLogP1.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 1,3-ditert-butyl-2-methoxybenzene-5-ide?
The IUPAC name of lithium 1,3-ditert-butyl-2-methoxybenzene-5-ide (CID 15310792) is lithium 1,3-ditert-butyl-2-methoxybenzene-5-ide.
What is the SMILES notation for lithium 1,3-ditert-butyl-2-methoxybenzene-5-ide?
The canonical SMILES for lithium 1,3-ditert-butyl-2-methoxybenzene-5-ide is COc1c(C(C)(C)C)c[c-]cc1C(C)(C)C.[Li+].
What is the InChIKey of lithium 1,3-ditert-butyl-2-methoxybenzene-5-ide?
The InChIKey is JWHTTYDYMSVIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23O.Li/c1-14(2,3)11-9-8-10-12(13(11)16-7)15(4,5)6;/h9-10H,1-7H3;/q-1;+1.
What are the key properties of lithium 1,3-ditert-butyl-2-methoxybenzene-5-ide?
lithium 1,3-ditert-butyl-2-methoxybenzene-5-ide has a molecular weight of 226.29 g/mol, XLogP of 1.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1,3-ditert-butyl-2-methoxybenzene-5-ide is sourced from PubChem (CID 15310792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).