butane;1,1-di(propan-2-yloxy)butane;zirconium(4+)

C22H48O2Zr — CID 150564372

IUPACbutane;1,1-di(propan-2-yloxy)butane;zirconium(4+)
SMILES[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[CH2-]CCC(OC(C)C)OC(C)C.[Zr+4]
InChIInChI=1S/C10H21O2.3C4H9.Zr/c1-6-7-10(11-8(2)3)12-9(4)5;3*1-3-4-2;/h8-10H,1,6-7H2,2-5H3;3*1,3-4H2,2H3;/q4*-1;+4
InChIKeyIKNJKISTGKTFKJ-UHFFFAOYSA-N
MW435.85 g/mol
LogP7.64
Rot. Bonds9

About butane;1,1-di(propan-2-yloxy)butane;zirconium(4+)

butane;1,1-di(propan-2-yloxy)butane;zirconium(4+) (PubChem CID 150564372) has the molecular formula C22H48O2Zr and a molecular weight of 435.85 g/mol. Its IUPAC name is butane;1,1-di(propan-2-yloxy)butane;zirconium(4+).

Molecular Properties

Compound Namebutane;1,1-di(propan-2-yloxy)butane;zirconium(4+)
PubChem CID150564372
Molecular FormulaC22H48O2Zr
Molecular Weight435.85 g/mol
Exact Mass434.27
IUPAC Namebutane;1,1-di(propan-2-yloxy)butane;zirconium(4+)
SMILES[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[CH2-]CCC(OC(C)C)OC(C)C.[Zr+4]
InChIInChI=1S/C10H21O2.3C4H9.Zr/c1-6-7-10(11-8(2)3)12-9(4)5;3*1-3-4-2;/h8-10H,1,6-7H2,2-5H3;3*1,3-4H2,2H3;/q4*-1;+4
InChIKeyIKNJKISTGKTFKJ-UHFFFAOYSA-N
XLogP7.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.85
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1,3-Triethoxybutane
CID 22163
Propane, 2,2'-(ethylidenebis(oxy))bis-
CID 138176
1,1-Bis(1-methylethoxy)propane
CID 231598
Butane, 1,1,3-tributoxy-
CID 11311877
Butane, 1,1-bis(1-methylethoxy)-
CID 19872223
1,1,3-Triisopropoxybutane
CID 22123463
Ethane, 1,1-di-sec-butoxy-
CID 521444
Pentane, 2,2'-[ethylidenebis(oxy)]bis-
CID 551264
Acetaldehyde butyl isopropyl acetal
CID 13003819
Butanal butyl isopropyl acetal
CID 19963994
Propanal ethyl isopropyl acetal
CID 19964022
1,1-Di(butan-2-yloxy)butane
CID 19964036

Frequently Asked Questions

What is the IUPAC name of butane;1,1-di(propan-2-yloxy)butane;zirconium(4+)?
The IUPAC name of butane;1,1-di(propan-2-yloxy)butane;zirconium(4+) (CID 150564372) is butane;1,1-di(propan-2-yloxy)butane;zirconium(4+).
What is the SMILES notation for butane;1,1-di(propan-2-yloxy)butane;zirconium(4+)?
The canonical SMILES for butane;1,1-di(propan-2-yloxy)butane;zirconium(4+) is [CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[CH2-]CCC(OC(C)C)OC(C)C.[Zr+4].
What is the InChIKey of butane;1,1-di(propan-2-yloxy)butane;zirconium(4+)?
The InChIKey is IKNJKISTGKTFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21O2.3C4H9.Zr/c1-6-7-10(11-8(2)3)12-9(4)5;3*1-3-4-2;/h8-10H,1,6-7H2,2-5H3;3*1,3-4H2,2H3;/q4*-1;+4.
What are the key properties of butane;1,1-di(propan-2-yloxy)butane;zirconium(4+)?
butane;1,1-di(propan-2-yloxy)butane;zirconium(4+) has a molecular weight of 435.85 g/mol, XLogP of 7.64, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1,1-di(propan-2-yloxy)butane;zirconium(4+) is sourced from PubChem (CID 150564372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).