lithium 3-methylbut-2-enoate

C5H7LiO2 — CID 19205721

IUPAClithium 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)[O-].[Li+]
InChIInChI=1S/C5H8O2.Li/c1-4(2)3-5(6)7;/h3H,1-2H3,(H,6,7);/q;+1/p-1
InChIKeyOTXWXIKFZJVIFU-UHFFFAOYSA-M
MW106.05 g/mol
LogP-3.29
Rot. Bonds1

About lithium 3-methylbut-2-enoate

lithium 3-methylbut-2-enoate (PubChem CID 19205721) has the molecular formula C5H7LiO2 and a molecular weight of 106.05 g/mol. Its IUPAC name is lithium 3-methylbut-2-enoate.

Molecular Properties

Compound Namelithium 3-methylbut-2-enoate
PubChem CID19205721
Molecular FormulaC5H7LiO2
Molecular Weight106.05 g/mol
Exact Mass106.06
IUPAC Namelithium 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)[O-].[Li+]
InChIInChI=1S/C5H8O2.Li/c1-4(2)3-5(6)7;/h3H,1-2H3,(H,6,7);/q;+1/p-1
InChIKeyOTXWXIKFZJVIFU-UHFFFAOYSA-M
XLogP-3.29
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.05
LogP ≤ 5-3.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium 3-methylbut-2-enoate?
The IUPAC name of lithium 3-methylbut-2-enoate (CID 19205721) is lithium 3-methylbut-2-enoate.
What is the SMILES notation for lithium 3-methylbut-2-enoate?
The canonical SMILES for lithium 3-methylbut-2-enoate is CC(C)=CC(=O)[O-].[Li+].
What is the InChIKey of lithium 3-methylbut-2-enoate?
The InChIKey is OTXWXIKFZJVIFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8O2.Li/c1-4(2)3-5(6)7;/h3H,1-2H3,(H,6,7);/q;+1/p-1.
What are the key properties of lithium 3-methylbut-2-enoate?
lithium 3-methylbut-2-enoate has a molecular weight of 106.05 g/mol, XLogP of -3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-methylbut-2-enoate is sourced from PubChem (CID 19205721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).