lithium 2-oct-1-yn-3-yloxyoxane

C13H21LiO2 — CID 14188952

IUPAClithium 2-oct-1-yn-3-yloxyoxane
SMILES[C-]#CC(CCCCC)OC1CCCCO1.[Li+]
InChIInChI=1S/C13H21O2.Li/c1-3-5-6-9-12(4-2)15-13-10-7-8-11-14-13;/h12-13H,3,5-11H2,1H3;/q-1;+1
InChIKeyZZDLRNMLGBSZAU-UHFFFAOYSA-N
MW216.25 g/mol
LogP0.07
Rot. Bonds6

About lithium 2-oct-1-yn-3-yloxyoxane

lithium 2-oct-1-yn-3-yloxyoxane (PubChem CID 14188952) has the molecular formula C13H21LiO2 and a molecular weight of 216.25 g/mol. Its IUPAC name is lithium 2-oct-1-yn-3-yloxyoxane.

Molecular Properties

Compound Namelithium 2-oct-1-yn-3-yloxyoxane
PubChem CID14188952
Molecular FormulaC13H21LiO2
Molecular Weight216.25 g/mol
Exact Mass216.17
IUPAC Namelithium 2-oct-1-yn-3-yloxyoxane
SMILES[C-]#CC(CCCCC)OC1CCCCO1.[Li+]
InChIInChI=1S/C13H21O2.Li/c1-3-5-6-9-12(4-2)15-13-10-7-8-11-14-13;/h12-13H,3,5-11H2,1H3;/q-1;+1
InChIKeyZZDLRNMLGBSZAU-UHFFFAOYSA-N
XLogP0.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 2-oct-1-yn-3-yloxyoxane?
The IUPAC name of lithium 2-oct-1-yn-3-yloxyoxane (CID 14188952) is lithium 2-oct-1-yn-3-yloxyoxane.
What is the SMILES notation for lithium 2-oct-1-yn-3-yloxyoxane?
The canonical SMILES for lithium 2-oct-1-yn-3-yloxyoxane is [C-]#CC(CCCCC)OC1CCCCO1.[Li+].
What is the InChIKey of lithium 2-oct-1-yn-3-yloxyoxane?
The InChIKey is ZZDLRNMLGBSZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O2.Li/c1-3-5-6-9-12(4-2)15-13-10-7-8-11-14-13;/h12-13H,3,5-11H2,1H3;/q-1;+1.
What are the key properties of lithium 2-oct-1-yn-3-yloxyoxane?
lithium 2-oct-1-yn-3-yloxyoxane has a molecular weight of 216.25 g/mol, XLogP of 0.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-oct-1-yn-3-yloxyoxane is sourced from PubChem (CID 14188952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).