butane;carbanide;zirconium(4+)

C13H30Zr — CID 154094622

IUPACbutane;carbanide;zirconium(4+)
SMILES[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[CH3-].[Zr+4]
InChIInChI=1S/3C4H9.CH3.Zr/c3*1-3-4-2;;/h3*1,3-4H2,2H3;1H3;/q4*-1;+4
InChIKeyZMQPZDVBVBJJHJ-UHFFFAOYSA-N
MW277.61 g/mol
LogP5.31
Rot. Bonds3

About butane;carbanide;zirconium(4+)

butane;carbanide;zirconium(4+) (PubChem CID 154094622) has the molecular formula C13H30Zr and a molecular weight of 277.61 g/mol. Its IUPAC name is butane;carbanide;zirconium(4+).

Molecular Properties

Compound Namebutane;carbanide;zirconium(4+)
PubChem CID154094622
Molecular FormulaC13H30Zr
Molecular Weight277.61 g/mol
Exact Mass276.14
IUPAC Namebutane;carbanide;zirconium(4+)
SMILES[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[CH3-].[Zr+4]
InChIInChI=1S/3C4H9.CH3.Zr/c3*1-3-4-2;;/h3*1,3-4H2,2H3;1H3;/q4*-1;+4
InChIKeyZMQPZDVBVBJJHJ-UHFFFAOYSA-N
XLogP5.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.61
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 butane;carbanide;zirconium(4+)?
The IUPAC name of butane;carbanide;zirconium(4+) (CID 154094622) is butane;carbanide;zirconium(4+).
What is the SMILES notation for butane;carbanide;zirconium(4+)?
The canonical SMILES for butane;carbanide;zirconium(4+) is [CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[CH3-].[Zr+4].
What is the InChIKey of butane;carbanide;zirconium(4+)?
The InChIKey is ZMQPZDVBVBJJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H9.CH3.Zr/c3*1-3-4-2;;/h3*1,3-4H2,2H3;1H3;/q4*-1;+4.
What are the key properties of butane;carbanide;zirconium(4+)?
butane;carbanide;zirconium(4+) has a molecular weight of 277.61 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;carbanide;zirconium(4+) is sourced from PubChem (CID 154094622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).