CID 159597367

C4H10BaO2 — CID 159597367

IUPAC—
SMILESCCOC(C)O.[Ba]
InChIInChI=1S/C4H10O2.Ba/c1-3-6-4(2)5;/h4-5H,3H2,1-2H3;
InChIKeyMLAHUDWADPAJNY-UHFFFAOYSA-N
MW227.45 g/mol
LogP-0.02
Rot. Bonds2

About CID 159597367

CID 159597367 (PubChem CID 159597367) has the molecular formula C4H10BaO2 and a molecular weight of 227.45 g/mol.

Molecular Properties

Compound NameCID 159597367
PubChem CID159597367
Molecular FormulaC4H10BaO2
Molecular Weight227.45 g/mol
Exact Mass227.97
IUPAC Name—
SMILESCCOC(C)O.[Ba]
InChIInChI=1S/C4H10O2.Ba/c1-3-6-4(2)5;/h4-5H,3H2,1-2H3;
InChIKeyMLAHUDWADPAJNY-UHFFFAOYSA-N
XLogP-0.02
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.45
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159597367?
The IUPAC name of CID 159597367 (CID 159597367) is not available.
What is the SMILES notation for CID 159597367?
The canonical SMILES for CID 159597367 is CCOC(C)O.[Ba].
What is the InChIKey of CID 159597367?
The InChIKey is MLAHUDWADPAJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.Ba/c1-3-6-4(2)5;/h4-5H,3H2,1-2H3;.
What are the key properties of CID 159597367?
CID 159597367 has a molecular weight of 227.45 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159597367 is sourced from PubChem (CID 159597367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).