lithium 3-butoxyoct-1-yne

C12H21LiO — CID 88798955

IUPAClithium 3-butoxyoct-1-yne
SMILES[C-]#CC(CCCCC)OCCCC.[Li+]
InChIInChI=1S/C12H21O.Li/c1-4-7-9-10-12(6-3)13-11-8-5-2;/h12H,4-5,7-11H2,1-2H3;/q-1;+1
InChIKeyHCZQBZAOTXKUBW-UHFFFAOYSA-N
MW188.24 g/mol
LogP0.35
Rot. Bonds8

About lithium 3-butoxyoct-1-yne

lithium 3-butoxyoct-1-yne (PubChem CID 88798955) has the molecular formula C12H21LiO and a molecular weight of 188.24 g/mol. Its IUPAC name is lithium 3-butoxyoct-1-yne.

Molecular Properties

Compound Namelithium 3-butoxyoct-1-yne
PubChem CID88798955
Molecular FormulaC12H21LiO
Molecular Weight188.24 g/mol
Exact Mass188.18
IUPAC Namelithium 3-butoxyoct-1-yne
SMILES[C-]#CC(CCCCC)OCCCC.[Li+]
InChIInChI=1S/C12H21O.Li/c1-4-7-9-10-12(6-3)13-11-8-5-2;/h12H,4-5,7-11H2,1-2H3;/q-1;+1
InChIKeyHCZQBZAOTXKUBW-UHFFFAOYSA-N
XLogP0.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
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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Related Compounds

1,1-dibutoxyoctane
CID 54557001
1,1,4,4-tetrabutoxybutane
CID 139887225
lithium (3R)-3-chlorooct-1-yne
CID 177494929
1-butoxy-1-(1-butoxybutoxy)butane
CID 121333025
6-octoxyundecane
CID 20520524
10-decoxyicosane
CID 150196888
1,5-dibutoxy-1-[5-[5-(1,5-dibutoxypentoxy)pentoxy]pentoxy]pentane
CID 175168734
copper(1+);diethyl oct-1-yn-3-yl phosphate
CID 10426447
6,6-didecoxyhexanenitrile
CID 164552451
6-methyl-1,1-dioctoxyheptane
CID 171428766
1-octan-2-yloxydecane
CID 86220707
1-nonan-2-yloxyoctadecane
CID 88815684

Frequently Asked Questions

What is the IUPAC name of lithium 3-butoxyoct-1-yne?
The IUPAC name of lithium 3-butoxyoct-1-yne (CID 88798955) is lithium 3-butoxyoct-1-yne.
What is the SMILES notation for lithium 3-butoxyoct-1-yne?
The canonical SMILES for lithium 3-butoxyoct-1-yne is [C-]#CC(CCCCC)OCCCC.[Li+].
What is the InChIKey of lithium 3-butoxyoct-1-yne?
The InChIKey is HCZQBZAOTXKUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O.Li/c1-4-7-9-10-12(6-3)13-11-8-5-2;/h12H,4-5,7-11H2,1-2H3;/q-1;+1.
What are the key properties of lithium 3-butoxyoct-1-yne?
lithium 3-butoxyoct-1-yne has a molecular weight of 188.24 g/mol, XLogP of 0.35, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-butoxyoct-1-yne is sourced from PubChem (CID 88798955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).