lithium 3-methylpent-1-yn-1-olate

C6H9LiO — CID 23667966

IUPAClithium 3-methylpent-1-yn-1-olate
SMILESCCC(C)C#C[O-].[Li+]
InChIInChI=1S/C6H10O.Li/c1-3-6(2)4-5-7;/h6-7H,3H2,1-2H3;/q;+1/p-1
InChIKeyKYDSBZINGFVXGM-UHFFFAOYSA-M
MW104.08 g/mol
LogP-2.64
Rot. Bonds1

About lithium 3-methylpent-1-yn-1-olate

lithium 3-methylpent-1-yn-1-olate (PubChem CID 23667966) has the molecular formula C6H9LiO and a molecular weight of 104.08 g/mol. Its IUPAC name is lithium 3-methylpent-1-yn-1-olate.

Molecular Properties

Compound Namelithium 3-methylpent-1-yn-1-olate
PubChem CID23667966
Molecular FormulaC6H9LiO
Molecular Weight104.08 g/mol
Exact Mass104.08
IUPAC Namelithium 3-methylpent-1-yn-1-olate
SMILESCCC(C)C#C[O-].[Li+]
InChIInChI=1S/C6H10O.Li/c1-3-6(2)4-5-7;/h6-7H,3H2,1-2H3;/q;+1/p-1
InChIKeyKYDSBZINGFVXGM-UHFFFAOYSA-M
XLogP-2.64
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.08
LogP ≤ 5-2.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 3-methylpent-1-yn-1-olate?
The IUPAC name of lithium 3-methylpent-1-yn-1-olate (CID 23667966) is lithium 3-methylpent-1-yn-1-olate.
What is the SMILES notation for lithium 3-methylpent-1-yn-1-olate?
The canonical SMILES for lithium 3-methylpent-1-yn-1-olate is CCC(C)C#C[O-].[Li+].
What is the InChIKey of lithium 3-methylpent-1-yn-1-olate?
The InChIKey is KYDSBZINGFVXGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O.Li/c1-3-6(2)4-5-7;/h6-7H,3H2,1-2H3;/q;+1/p-1.
What are the key properties of lithium 3-methylpent-1-yn-1-olate?
lithium 3-methylpent-1-yn-1-olate has a molecular weight of 104.08 g/mol, XLogP of -2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-methylpent-1-yn-1-olate is sourced from PubChem (CID 23667966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).