bis(butan-1-ol);bis(3-ethylpent-1-en-2-olate);zirconium(2+)

C22H46O4Zr — CID 158004455

IUPACbis(butan-1-ol);bis(3-ethylpent-1-en-2-olate);zirconium(2+)
SMILESC=C([O-])C(CC)CC.C=C([O-])C(CC)CC.CCCCO.CCCCO.[Zr+2]
InChIInChI=1S/2C7H14O.2C4H10O.Zr/c2*1-4-7(5-2)6(3)8;2*1-2-3-4-5;/h2*7-8H,3-5H2,1-2H3;2*5H,2-4H2,1H3;/q;;;;+2/p-2
InChIKeyLQDRPVBZRQKBMK-UHFFFAOYSA-L
MW465.83 g/mol
LogP4.15
Rot. Bonds10

About bis(butan-1-ol);bis(3-ethylpent-1-en-2-olate);zirconium(2+)

bis(butan-1-ol);bis(3-ethylpent-1-en-2-olate);zirconium(2+) (PubChem CID 158004455) has the molecular formula C22H46O4Zr and a molecular weight of 465.83 g/mol. Its IUPAC name is bis(butan-1-ol);bis(3-ethylpent-1-en-2-olate);zirconium(2+).

Molecular Properties

Compound Namebis(butan-1-ol);bis(3-ethylpent-1-en-2-olate);zirconium(2+)
PubChem CID158004455
Molecular FormulaC22H46O4Zr
Molecular Weight465.83 g/mol
Exact Mass464.24
IUPAC Namebis(butan-1-ol);bis(3-ethylpent-1-en-2-olate);zirconium(2+)
SMILESC=C([O-])C(CC)CC.C=C([O-])C(CC)CC.CCCCO.CCCCO.[Zr+2]
InChIInChI=1S/2C7H14O.2C4H10O.Zr/c2*1-4-7(5-2)6(3)8;2*1-2-3-4-5;/h2*7-8H,3-5H2,1-2H3;2*5H,2-4H2,1H3;/q;;;;+2/p-2
InChIKeyLQDRPVBZRQKBMK-UHFFFAOYSA-L
XLogP4.15
TPSA86.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.83
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butan-1-ol
CID 20532113
(1,2,3,4-13C4)butan-1-ol
CID 71309697
butan-1-ol;ethane-1,2-diol;ethene
CID 87220832
butan-1-ol;nickel
CID 22477011
sodium butan-1-ol
CID 19366054
butane;butan-1-ol
CID 19774960
tris(butan-1-ol);zirconium
CID 25200102
butan-1-ol;cadmium
CID 154199105
butan-1-ol;methanol
CID 23065762
butan-1-ol;plumbane
CID 173408910
tetrakis(butan-1-ol);cerium
CID 87109841
pentakis(butan-1-ol);vanadium
CID 14228635

Frequently Asked Questions

What is the IUPAC name of bis(butan-1-ol);bis(3-ethylpent-1-en-2-olate);zirconium(2+)?
The IUPAC name of bis(butan-1-ol);bis(3-ethylpent-1-en-2-olate);zirconium(2+) (CID 158004455) is bis(butan-1-ol);bis(3-ethylpent-1-en-2-olate);zirconium(2+).
What is the SMILES notation for bis(butan-1-ol);bis(3-ethylpent-1-en-2-olate);zirconium(2+)?
The canonical SMILES for bis(butan-1-ol);bis(3-ethylpent-1-en-2-olate);zirconium(2+) is C=C([O-])C(CC)CC.C=C([O-])C(CC)CC.CCCCO.CCCCO.[Zr+2].
What is the InChIKey of bis(butan-1-ol);bis(3-ethylpent-1-en-2-olate);zirconium(2+)?
The InChIKey is LQDRPVBZRQKBMK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H14O.2C4H10O.Zr/c2*1-4-7(5-2)6(3)8;2*1-2-3-4-5;/h2*7-8H,3-5H2,1-2H3;2*5H,2-4H2,1H3;/q;;;;+2/p-2.
What are the key properties of bis(butan-1-ol);bis(3-ethylpent-1-en-2-olate);zirconium(2+)?
bis(butan-1-ol);bis(3-ethylpent-1-en-2-olate);zirconium(2+) has a molecular weight of 465.83 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butan-1-ol);bis(3-ethylpent-1-en-2-olate);zirconium(2+) is sourced from PubChem (CID 158004455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).