lithium octoxybenzene

C14H21LiO — CID 12977031

IUPAClithium octoxybenzene
SMILESCCCCCCCCOc1cc[c-]cc1.[Li+]
InChIInChI=1S/C14H21O.Li/c1-2-3-4-5-6-10-13-15-14-11-8-7-9-12-14;/h8-9,11-12H,2-6,10,13H2,1H3;/q-1;+1
InChIKeyLYBKMBLDYGHITL-UHFFFAOYSA-N
MW212.26 g/mol
LogP1.23
Rot. Bonds8

About lithium octoxybenzene

lithium octoxybenzene (PubChem CID 12977031) has the molecular formula C14H21LiO and a molecular weight of 212.26 g/mol. Its IUPAC name is lithium octoxybenzene.

Molecular Properties

Compound Namelithium octoxybenzene
PubChem CID12977031
Molecular FormulaC14H21LiO
Molecular Weight212.26 g/mol
Exact Mass212.18
IUPAC Namelithium octoxybenzene
SMILESCCCCCCCCOc1cc[c-]cc1.[Li+]
InChIInChI=1S/C14H21O.Li/c1-2-3-4-5-6-10-13-15-14-11-8-7-9-12-14;/h8-9,11-12H,2-6,10,13H2,1H3;/q-1;+1
InChIKeyLYBKMBLDYGHITL-UHFFFAOYSA-N
XLogP1.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 octoxybenzene?
The IUPAC name of lithium octoxybenzene (CID 12977031) is lithium octoxybenzene.
What is the SMILES notation for lithium octoxybenzene?
The canonical SMILES for lithium octoxybenzene is CCCCCCCCOc1cc[c-]cc1.[Li+].
What is the InChIKey of lithium octoxybenzene?
The InChIKey is LYBKMBLDYGHITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21O.Li/c1-2-3-4-5-6-10-13-15-14-11-8-7-9-12-14;/h8-9,11-12H,2-6,10,13H2,1H3;/q-1;+1.
What are the key properties of lithium octoxybenzene?
lithium octoxybenzene has a molecular weight of 212.26 g/mol, XLogP of 1.23, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium octoxybenzene is sourced from PubChem (CID 12977031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).