actinium;butane;butan-2-one;carbanide

C9H19Ac2O-3 — CID 23592706

IUPACactinium;butane;butan-2-one;carbanide
SMILES[Ac].[Ac].[CH2-]CC(C)=O.[CH2-]CCC.[CH3-]
InChIInChI=1S/C4H7O.C4H9.CH3.2Ac/c1-3-4(2)5;1-3-4-2;;;/h1,3H2,2H3;1,3-4H2,2H3;1H3;;/q3*-1;;
InChIKeyDJZZFTKTFKIEBL-UHFFFAOYSA-N
MW597.25 g/mol
LogP2.87
Rot. Bonds2

About actinium;butane;butan-2-one;carbanide

actinium;butane;butan-2-one;carbanide (PubChem CID 23592706) has the molecular formula C9H19Ac2O-3 and a molecular weight of 597.25 g/mol. Its IUPAC name is actinium;butane;butan-2-one;carbanide.

Molecular Properties

Compound Nameactinium;butane;butan-2-one;carbanide
PubChem CID23592706
Molecular FormulaC9H19Ac2O-3
Molecular Weight597.25 g/mol
Exact Mass597.20
IUPAC Nameactinium;butane;butan-2-one;carbanide
SMILES[Ac].[Ac].[CH2-]CC(C)=O.[CH2-]CCC.[CH3-]
InChIInChI=1S/C4H7O.C4H9.CH3.2Ac/c1-3-4(2)5;1-3-4-2;;;/h1,3H2,2H3;1,3-4H2,2H3;1H3;;/q3*-1;;
InChIKeyDJZZFTKTFKIEBL-UHFFFAOYSA-N
XLogP2.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.25
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of actinium;butane;butan-2-one;carbanide?
The IUPAC name of actinium;butane;butan-2-one;carbanide (CID 23592706) is actinium;butane;butan-2-one;carbanide.
What is the SMILES notation for actinium;butane;butan-2-one;carbanide?
The canonical SMILES for actinium;butane;butan-2-one;carbanide is [Ac].[Ac].[CH2-]CC(C)=O.[CH2-]CCC.[CH3-].
What is the InChIKey of actinium;butane;butan-2-one;carbanide?
The InChIKey is DJZZFTKTFKIEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7O.C4H9.CH3.2Ac/c1-3-4(2)5;1-3-4-2;;;/h1,3H2,2H3;1,3-4H2,2H3;1H3;;/q3*-1;;.
What are the key properties of actinium;butane;butan-2-one;carbanide?
actinium;butane;butan-2-one;carbanide has a molecular weight of 597.25 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;butane;butan-2-one;carbanide is sourced from PubChem (CID 23592706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).