gallium tris(3-oxo-1-phenylbut-1-en-1-olate)

C30H27GaO6 — CID 73160345

IUPACgallium tris(3-oxo-1-phenylbut-1-en-1-olate)
SMILESCC(=O)C=C([O-])c1ccccc1.CC(=O)C=C([O-])c1ccccc1.CC(=O)C=C([O-])c1ccccc1.[Ga+3]
InChIInChI=1S/3C10H10O2.Ga/c3*1-8(11)7-10(12)9-5-3-2-4-6-9;/h3*2-7,12H,1H3;/q;;;+3/p-3
InChIKeyFCNLQZLOFLLFNQ-UHFFFAOYSA-K
MW553.26 g/mol
LogP2.55
Rot. Bonds6

About gallium tris(3-oxo-1-phenylbut-1-en-1-olate)

gallium tris(3-oxo-1-phenylbut-1-en-1-olate) (PubChem CID 73160345) has the molecular formula C30H27GaO6 and a molecular weight of 553.26 g/mol. Its IUPAC name is gallium tris(3-oxo-1-phenylbut-1-en-1-olate).

Molecular Properties

Compound Namegallium tris(3-oxo-1-phenylbut-1-en-1-olate)
PubChem CID73160345
Molecular FormulaC30H27GaO6
Molecular Weight553.26 g/mol
Exact Mass552.11
IUPAC Namegallium tris(3-oxo-1-phenylbut-1-en-1-olate)
SMILESCC(=O)C=C([O-])c1ccccc1.CC(=O)C=C([O-])c1ccccc1.CC(=O)C=C([O-])c1ccccc1.[Ga+3]
InChIInChI=1S/3C10H10O2.Ga/c3*1-8(11)7-10(12)9-5-3-2-4-6-9;/h3*2-7,12H,1H3;/q;;;+3/p-3
InChIKeyFCNLQZLOFLLFNQ-UHFFFAOYSA-K
XLogP2.55
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.26
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium (Z)-3-oxo-1-phenylbut-1-en-1-olate
CID 23681715
bis(2-hydroxy-2-oxo-1,1-diphenylethanolate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium
CID 50937253
bis(octadecanoate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium
CID 50937250
manganese(2+);bis(5-methylpyridin-2-amine);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate)
CID 139197073
bis(iron(2+));(Z)-4-oxopent-2-en-2-olate;benzoate
CID 23332500
4-phenylpent-3-en-2-one
CID 594380
CID 50937319
CID 50937319
ethane;4-phenylpent-3-en-2-one
CID 123324566
4-methoxy-3,4-dioxo-1-phenylbut-1-en-1-olate
CID 51411176
3-phenylbut-2-enoate
CID 6995278
[(Z)-3-oxo-1-phenylbut-1-enyl]oxidanium
CID 6390563
4,4-diphenylbut-3-en-2-one;hydrazine
CID 158754130

Frequently Asked Questions

What is the IUPAC name of gallium tris(3-oxo-1-phenylbut-1-en-1-olate)?
The IUPAC name of gallium tris(3-oxo-1-phenylbut-1-en-1-olate) (CID 73160345) is gallium tris(3-oxo-1-phenylbut-1-en-1-olate).
What is the SMILES notation for gallium tris(3-oxo-1-phenylbut-1-en-1-olate)?
The canonical SMILES for gallium tris(3-oxo-1-phenylbut-1-en-1-olate) is CC(=O)C=C([O-])c1ccccc1.CC(=O)C=C([O-])c1ccccc1.CC(=O)C=C([O-])c1ccccc1.[Ga+3].
What is the InChIKey of gallium tris(3-oxo-1-phenylbut-1-en-1-olate)?
The InChIKey is FCNLQZLOFLLFNQ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C10H10O2.Ga/c3*1-8(11)7-10(12)9-5-3-2-4-6-9;/h3*2-7,12H,1H3;/q;;;+3/p-3.
What are the key properties of gallium tris(3-oxo-1-phenylbut-1-en-1-olate)?
gallium tris(3-oxo-1-phenylbut-1-en-1-olate) has a molecular weight of 553.26 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for gallium tris(3-oxo-1-phenylbut-1-en-1-olate) is sourced from PubChem (CID 73160345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).