lithium;2,4-dihydroxy-4-oxobutanoate;methyl prop-2-enoate

C8H11LiO7 — CID 174803207

IUPAClithium;2,4-dihydroxy-4-oxobutanoate;methyl prop-2-enoate
SMILESC=CC(=O)OC.O=C(O)CC(O)C(=O)[O-].[Li+]
InChIInChI=1S/C4H6O5.C4H6O2.Li/c5-2(4(8)9)1-3(6)7;1-3-4(5)6-2;/h2,5H,1H2,(H,6,7)(H,8,9);3H,1H2,2H3;/q;;+1/p-1
InChIKeyGXRKUWVMIKIESH-UHFFFAOYSA-M
MW226.11 g/mol
LogP-5.08
Rot. Bonds4

About lithium;2,4-dihydroxy-4-oxobutanoate;methyl prop-2-enoate

lithium;2,4-dihydroxy-4-oxobutanoate;methyl prop-2-enoate (PubChem CID 174803207) has the molecular formula C8H11LiO7 and a molecular weight of 226.11 g/mol. Its IUPAC name is lithium;2,4-dihydroxy-4-oxobutanoate;methyl prop-2-enoate.

Molecular Properties

Compound Namelithium;2,4-dihydroxy-4-oxobutanoate;methyl prop-2-enoate
PubChem CID174803207
Molecular FormulaC8H11LiO7
Molecular Weight226.11 g/mol
Exact Mass226.07
IUPAC Namelithium;2,4-dihydroxy-4-oxobutanoate;methyl prop-2-enoate
SMILESC=CC(=O)OC.O=C(O)CC(O)C(=O)[O-].[Li+]
InChIInChI=1S/C4H6O5.C4H6O2.Li/c5-2(4(8)9)1-3(6)7;1-3-4(5)6-2;/h2,5H,1H2,(H,6,7)(H,8,9);3H,1H2,2H3;/q;;+1/p-1
InChIKeyGXRKUWVMIKIESH-UHFFFAOYSA-M
XLogP-5.08
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.11
LogP ≤ 5-5.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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;2,4-dihydroxy-4-oxobutanoate;methyl prop-2-enoate?
The IUPAC name of lithium;2,4-dihydroxy-4-oxobutanoate;methyl prop-2-enoate (CID 174803207) is lithium;2,4-dihydroxy-4-oxobutanoate;methyl prop-2-enoate.
What is the SMILES notation for lithium;2,4-dihydroxy-4-oxobutanoate;methyl prop-2-enoate?
The canonical SMILES for lithium;2,4-dihydroxy-4-oxobutanoate;methyl prop-2-enoate is C=CC(=O)OC.O=C(O)CC(O)C(=O)[O-].[Li+].
What is the InChIKey of lithium;2,4-dihydroxy-4-oxobutanoate;methyl prop-2-enoate?
The InChIKey is GXRKUWVMIKIESH-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O5.C4H6O2.Li/c5-2(4(8)9)1-3(6)7;1-3-4(5)6-2;/h2,5H,1H2,(H,6,7)(H,8,9);3H,1H2,2H3;/q;;+1/p-1.
What are the key properties of lithium;2,4-dihydroxy-4-oxobutanoate;methyl prop-2-enoate?
lithium;2,4-dihydroxy-4-oxobutanoate;methyl prop-2-enoate has a molecular weight of 226.11 g/mol, XLogP of -5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2,4-dihydroxy-4-oxobutanoate;methyl prop-2-enoate is sourced from PubChem (CID 174803207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).