lithium 8-butoxyoct-1-yne

C12H21LiO — CID 88798956

IUPAClithium 8-butoxyoct-1-yne
SMILES[C-]#CCCCCCCOCCCC.[Li+]
InChIInChI=1S/C12H21O.Li/c1-3-5-7-8-9-10-12-13-11-6-4-2;/h4-12H2,2H3;/q-1;+1
InChIKeyMCKDTZMKARLKFG-UHFFFAOYSA-N
MW188.24 g/mol
LogP0.35
Rot. Bonds9

About lithium 8-butoxyoct-1-yne

lithium 8-butoxyoct-1-yne (PubChem CID 88798956) has the molecular formula C12H21LiO and a molecular weight of 188.24 g/mol. Its IUPAC name is lithium 8-butoxyoct-1-yne.

Molecular Properties

Compound Namelithium 8-butoxyoct-1-yne
PubChem CID88798956
Molecular FormulaC12H21LiO
Molecular Weight188.24 g/mol
Exact Mass188.18
IUPAC Namelithium 8-butoxyoct-1-yne
SMILES[C-]#CCCCCCCOCCCC.[Li+]
InChIInChI=1S/C12H21O.Li/c1-3-5-7-8-9-10-12-13-11-6-4-2;/h4-12H2,2H3;/q-1;+1
InChIKeyMCKDTZMKARLKFG-UHFFFAOYSA-N
XLogP0.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.24
LogP ≤ 50.35
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium 8-butoxyoct-1-yne?
The IUPAC name of lithium 8-butoxyoct-1-yne (CID 88798956) is lithium 8-butoxyoct-1-yne.
What is the SMILES notation for lithium 8-butoxyoct-1-yne?
The canonical SMILES for lithium 8-butoxyoct-1-yne is [C-]#CCCCCCCOCCCC.[Li+].
What is the InChIKey of lithium 8-butoxyoct-1-yne?
The InChIKey is MCKDTZMKARLKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O.Li/c1-3-5-7-8-9-10-12-13-11-6-4-2;/h4-12H2,2H3;/q-1;+1.
What are the key properties of lithium 8-butoxyoct-1-yne?
lithium 8-butoxyoct-1-yne has a molecular weight of 188.24 g/mol, XLogP of 0.35, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 8-butoxyoct-1-yne is sourced from PubChem (CID 88798956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).