CID 158744301

C4H4LiO5 — CID 158744301

IUPAC—
SMILESO=C(O)CC(=O)C(=O)O.[Li]
InChIInChI=1S/C4H4O5.Li/c5-2(4(8)9)1-3(6)7;/h1H2,(H,6,7)(H,8,9);
InChIKeyIMRNYGBIBGIBKS-UHFFFAOYSA-N
MW139.01 g/mol
LogP-1.27
Rot. Bonds3

About CID 158744301

CID 158744301 (PubChem CID 158744301) has the molecular formula C4H4LiO5 and a molecular weight of 139.01 g/mol.

Molecular Properties

Compound NameCID 158744301
PubChem CID158744301
Molecular FormulaC4H4LiO5
Molecular Weight139.01 g/mol
Exact Mass139.02
IUPAC Name—
SMILESO=C(O)CC(=O)C(=O)O.[Li]
InChIInChI=1S/C4H4O5.Li/c5-2(4(8)9)1-3(6)7;/h1H2,(H,6,7)(H,8,9);
InChIKeyIMRNYGBIBGIBKS-UHFFFAOYSA-N
XLogP-1.27
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.01
LogP ≤ 5-1.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 158744301?
The IUPAC name of CID 158744301 (CID 158744301) is not available.
What is the SMILES notation for CID 158744301?
The canonical SMILES for CID 158744301 is O=C(O)CC(=O)C(=O)O.[Li].
What is the InChIKey of CID 158744301?
The InChIKey is IMRNYGBIBGIBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O5.Li/c5-2(4(8)9)1-3(6)7;/h1H2,(H,6,7)(H,8,9);.
What are the key properties of CID 158744301?
CID 158744301 has a molecular weight of 139.01 g/mol, XLogP of -1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158744301 is sourced from PubChem (CID 158744301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).