butane;ethanol;zirconium(2+)

C12H30O2Zr — CID 11369923

IUPACbutane;ethanol;zirconium(2+)
SMILESCCO.CCO.[CH2-]CCC.[CH2-]CCC.[Zr+2]
InChIInChI=1S/2C4H9.2C2H6O.Zr/c2*1-3-4-2;2*1-2-3;/h2*1,3-4H2,2H3;2*3H,2H2,1H3;/q2*-1;;;+2
InChIKeyDBQILFVVPKLWEP-UHFFFAOYSA-N
MW297.59 g/mol
LogP3.24
Rot. Bonds2

About butane;ethanol;zirconium(2+)

butane;ethanol;zirconium(2+) (PubChem CID 11369923) has the molecular formula C12H30O2Zr and a molecular weight of 297.59 g/mol. Its IUPAC name is butane;ethanol;zirconium(2+).

Molecular Properties

Compound Namebutane;ethanol;zirconium(2+)
PubChem CID11369923
Molecular FormulaC12H30O2Zr
Molecular Weight297.59 g/mol
Exact Mass296.13
IUPAC Namebutane;ethanol;zirconium(2+)
SMILESCCO.CCO.[CH2-]CCC.[CH2-]CCC.[Zr+2]
InChIInChI=1S/2C4H9.2C2H6O.Zr/c2*1-3-4-2;2*1-2-3;/h2*1,3-4H2,2H3;2*3H,2H2,1H3;/q2*-1;;;+2
InChIKeyDBQILFVVPKLWEP-UHFFFAOYSA-N
XLogP3.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.59
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 85439871
ethane;ethanol;zirconium(2+)
CID 23068931
butane;terbium(3+)
CID 21057379
butane;lithium(1-)
CID 154172744
butane;tris(rubidium(1+))
CID 59203345
magnesium;butane;chloride
CID 6101660
potassium;butane;trihydrofluoride
CID 175562651
butane;rhodium(3+);hydrochloride
CID 87753189
butane;carbanide;zirconium(4+)
CID 154094622

Frequently Asked Questions

What is the IUPAC name of butane;ethanol;zirconium(2+)?
The IUPAC name of butane;ethanol;zirconium(2+) (CID 11369923) is butane;ethanol;zirconium(2+).
What is the SMILES notation for butane;ethanol;zirconium(2+)?
The canonical SMILES for butane;ethanol;zirconium(2+) is CCO.CCO.[CH2-]CCC.[CH2-]CCC.[Zr+2].
What is the InChIKey of butane;ethanol;zirconium(2+)?
The InChIKey is DBQILFVVPKLWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H9.2C2H6O.Zr/c2*1-3-4-2;2*1-2-3;/h2*1,3-4H2,2H3;2*3H,2H2,1H3;/q2*-1;;;+2.
What are the key properties of butane;ethanol;zirconium(2+)?
butane;ethanol;zirconium(2+) has a molecular weight of 297.59 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethanol;zirconium(2+) is sourced from PubChem (CID 11369923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).