lithium heptoxybenzene

C13H19LiO — CID 19103409

IUPAClithium heptoxybenzene
SMILESCCCCCCCOc1cc[c-]cc1.[Li+]
InChIInChI=1S/C13H19O.Li/c1-2-3-4-5-9-12-14-13-10-7-6-8-11-13;/h7-8,10-11H,2-5,9,12H2,1H3;/q-1;+1
InChIKeyKNODPJZMMHYDQB-UHFFFAOYSA-N
MW198.24 g/mol
LogP0.84
Rot. Bonds7

About lithium heptoxybenzene

lithium heptoxybenzene (PubChem CID 19103409) has the molecular formula C13H19LiO and a molecular weight of 198.24 g/mol. Its IUPAC name is lithium heptoxybenzene.

Molecular Properties

Compound Namelithium heptoxybenzene
PubChem CID19103409
Molecular FormulaC13H19LiO
Molecular Weight198.24 g/mol
Exact Mass198.16
IUPAC Namelithium heptoxybenzene
SMILESCCCCCCCOc1cc[c-]cc1.[Li+]
InChIInChI=1S/C13H19O.Li/c1-2-3-4-5-9-12-14-13-10-7-6-8-11-13;/h7-8,10-11H,2-5,9,12H2,1H3;/q-1;+1
InChIKeyKNODPJZMMHYDQB-UHFFFAOYSA-N
XLogP0.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 50.84
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 heptoxybenzene?
The IUPAC name of lithium heptoxybenzene (CID 19103409) is lithium heptoxybenzene.
What is the SMILES notation for lithium heptoxybenzene?
The canonical SMILES for lithium heptoxybenzene is CCCCCCCOc1cc[c-]cc1.[Li+].
What is the InChIKey of lithium heptoxybenzene?
The InChIKey is KNODPJZMMHYDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19O.Li/c1-2-3-4-5-9-12-14-13-10-7-6-8-11-13;/h7-8,10-11H,2-5,9,12H2,1H3;/q-1;+1.
What are the key properties of lithium heptoxybenzene?
lithium heptoxybenzene has a molecular weight of 198.24 g/mol, XLogP of 0.84, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium heptoxybenzene is sourced from PubChem (CID 19103409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).