lithium 5-tert-butylcyclopenta-1,3-diene

C9H13Li — CID 12713396

IUPAClithium 5-tert-butylcyclopenta-1,3-diene
SMILESCC(C)(C)[c-]1cccc1.[Li+]
InChIInChI=1S/C9H13.Li/c1-9(2,3)8-6-4-5-7-8;/h4-7H,1-3H3;/q-1;+1
InChIKeyJPXWDGHNZTWBHY-UHFFFAOYSA-N
MW128.14 g/mol
LogP-0.29
Rot. Bonds

About lithium 5-tert-butylcyclopenta-1,3-diene

lithium 5-tert-butylcyclopenta-1,3-diene (PubChem CID 12713396) has the molecular formula C9H13Li and a molecular weight of 128.14 g/mol. Its IUPAC name is lithium 5-tert-butylcyclopenta-1,3-diene.

Molecular Properties

Compound Namelithium 5-tert-butylcyclopenta-1,3-diene
PubChem CID12713396
Molecular FormulaC9H13Li
Molecular Weight128.14 g/mol
Exact Mass128.12
IUPAC Namelithium 5-tert-butylcyclopenta-1,3-diene
SMILESCC(C)(C)[c-]1cccc1.[Li+]
InChIInChI=1S/C9H13.Li/c1-9(2,3)8-6-4-5-7-8;/h4-7H,1-3H3;/q-1;+1
InChIKeyJPXWDGHNZTWBHY-UHFFFAOYSA-N
XLogP-0.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.14
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 5-tert-butylcyclopenta-1,3-diene?
The IUPAC name of lithium 5-tert-butylcyclopenta-1,3-diene (CID 12713396) is lithium 5-tert-butylcyclopenta-1,3-diene.
What is the SMILES notation for lithium 5-tert-butylcyclopenta-1,3-diene?
The canonical SMILES for lithium 5-tert-butylcyclopenta-1,3-diene is CC(C)(C)[c-]1cccc1.[Li+].
What is the InChIKey of lithium 5-tert-butylcyclopenta-1,3-diene?
The InChIKey is JPXWDGHNZTWBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13.Li/c1-9(2,3)8-6-4-5-7-8;/h4-7H,1-3H3;/q-1;+1.
What are the key properties of lithium 5-tert-butylcyclopenta-1,3-diene?
lithium 5-tert-butylcyclopenta-1,3-diene has a molecular weight of 128.14 g/mol, XLogP of -0.29, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-tert-butylcyclopenta-1,3-diene is sourced from PubChem (CID 12713396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).