lithium hexylbenzene

C12H17Li — CID 140588893

IUPAClithium hexylbenzene
SMILESCCCCCCc1[c-]cccc1.[Li+]
InChIInChI=1S/C12H17.Li/c1-2-3-4-6-9-12-10-7-5-8-11-12;/h5,7-8,10H,2-4,6,9H2,1H3;/q-1;+1
InChIKeySKORKULRCKBZDA-UHFFFAOYSA-N
MW168.21 g/mol
LogP0.61
Rot. Bonds5

About lithium hexylbenzene

lithium hexylbenzene (PubChem CID 140588893) has the molecular formula C12H17Li and a molecular weight of 168.21 g/mol. Its IUPAC name is lithium hexylbenzene.

Molecular Properties

Compound Namelithium hexylbenzene
PubChem CID140588893
Molecular FormulaC12H17Li
Molecular Weight168.21 g/mol
Exact Mass168.15
IUPAC Namelithium hexylbenzene
SMILESCCCCCCc1[c-]cccc1.[Li+]
InChIInChI=1S/C12H17.Li/c1-2-3-4-6-9-12-10-7-5-8-11-12;/h5,7-8,10H,2-4,6,9H2,1H3;/q-1;+1
InChIKeySKORKULRCKBZDA-UHFFFAOYSA-N
XLogP0.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium hexylbenzene?
The IUPAC name of lithium hexylbenzene (CID 140588893) is lithium hexylbenzene.
What is the SMILES notation for lithium hexylbenzene?
The canonical SMILES for lithium hexylbenzene is CCCCCCc1[c-]cccc1.[Li+].
What is the InChIKey of lithium hexylbenzene?
The InChIKey is SKORKULRCKBZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17.Li/c1-2-3-4-6-9-12-10-7-5-8-11-12;/h5,7-8,10H,2-4,6,9H2,1H3;/q-1;+1.
What are the key properties of lithium hexylbenzene?
lithium hexylbenzene has a molecular weight of 168.21 g/mol, XLogP of 0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for lithium hexylbenzene is sourced from PubChem (CID 140588893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).