CID 161186115

C5H8BaO2 — CID 161186115

IUPAC—
SMILESCCC(=O)C(C)=O.[Ba]
InChIInChI=1S/C5H8O2.Ba/c1-3-5(7)4(2)6;/h3H2,1-2H3;
InChIKeyUTCGVPHBUNUKQS-UHFFFAOYSA-N
MW237.44 g/mol
LogP0.17
Rot. Bonds2

About CID 161186115

CID 161186115 (PubChem CID 161186115) has the molecular formula C5H8BaO2 and a molecular weight of 237.44 g/mol.

Molecular Properties

Compound NameCID 161186115
PubChem CID161186115
Molecular FormulaC5H8BaO2
Molecular Weight237.44 g/mol
Exact Mass237.96
IUPAC Name—
SMILESCCC(=O)C(C)=O.[Ba]
InChIInChI=1S/C5H8O2.Ba/c1-3-5(7)4(2)6;/h3H2,1-2H3;
InChIKeyUTCGVPHBUNUKQS-UHFFFAOYSA-N
XLogP0.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.44
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161186115?
The IUPAC name of CID 161186115 (CID 161186115) is not available.
What is the SMILES notation for CID 161186115?
The canonical SMILES for CID 161186115 is CCC(=O)C(C)=O.[Ba].
What is the InChIKey of CID 161186115?
The InChIKey is UTCGVPHBUNUKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.Ba/c1-3-5(7)4(2)6;/h3H2,1-2H3;.
What are the key properties of CID 161186115?
CID 161186115 has a molecular weight of 237.44 g/mol, XLogP of 0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161186115 is sourced from PubChem (CID 161186115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).