bis(hexan-1-ol);zirconium;dihydrate

C12H32O4Zr — CID 175523338

IUPACbis(hexan-1-ol);zirconium;dihydrate
SMILESCCCCCCO.CCCCCCO.O.O.[Zr]
InChIInChI=1S/2C6H14O.2H2O.Zr/c2*1-2-3-4-5-6-7;;;/h2*7H,2-6H2,1H3;2*1H2;
InChIKeyBAGQVWMFWMBBFC-UHFFFAOYSA-N
MW331.61 g/mol
LogP1.47
Rot. Bonds8

About bis(hexan-1-ol);zirconium;dihydrate

bis(hexan-1-ol);zirconium;dihydrate (PubChem CID 175523338) has the molecular formula C12H32O4Zr and a molecular weight of 331.61 g/mol. Its IUPAC name is bis(hexan-1-ol);zirconium;dihydrate.

Molecular Properties

Compound Namebis(hexan-1-ol);zirconium;dihydrate
PubChem CID175523338
Molecular FormulaC12H32O4Zr
Molecular Weight331.61 g/mol
Exact Mass330.13
IUPAC Namebis(hexan-1-ol);zirconium;dihydrate
SMILESCCCCCCO.CCCCCCO.O.O.[Zr]
InChIInChI=1S/2C6H14O.2H2O.Zr/c2*1-2-3-4-5-6-7;;;/h2*7H,2-6H2,1H3;2*1H2;
InChIKeyBAGQVWMFWMBBFC-UHFFFAOYSA-N
XLogP1.47
TPSA103.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.61
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(octadecan-1-ol);zirconium
CID 23448394
hexan-1-ol;hydrate;hydrochloride
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azane;decan-1-ol;hydrate
CID 174925863
octan-1-ol;titanium;trihydrate
CID 87862444
octan-1-ol;pentane-1,5-diol
CID 174867151
hexadecane;hexadecan-1-ol
CID 22418546
decane-1,10-diol;heptan-1-ol;nonan-1-ol;pentan-1-ol;tridecan-1-ol
CID 159582596
nonadecakis(heptane);nonan-1-ol
CID 173279398
heptan-1-ol;nonan-1-ol
CID 160785033
heptatriacontan-1-ol
CID 537071
undecan-1-ol
CID 122455065
hexan-1-ol;nonan-1-ol
CID 159104620

Frequently Asked Questions

What is the IUPAC name of bis(hexan-1-ol);zirconium;dihydrate?
The IUPAC name of bis(hexan-1-ol);zirconium;dihydrate (CID 175523338) is bis(hexan-1-ol);zirconium;dihydrate.
What is the SMILES notation for bis(hexan-1-ol);zirconium;dihydrate?
The canonical SMILES for bis(hexan-1-ol);zirconium;dihydrate is CCCCCCO.CCCCCCO.O.O.[Zr].
What is the InChIKey of bis(hexan-1-ol);zirconium;dihydrate?
The InChIKey is BAGQVWMFWMBBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H14O.2H2O.Zr/c2*1-2-3-4-5-6-7;;;/h2*7H,2-6H2,1H3;2*1H2;.
What are the key properties of bis(hexan-1-ol);zirconium;dihydrate?
bis(hexan-1-ol);zirconium;dihydrate has a molecular weight of 331.61 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hexan-1-ol);zirconium;dihydrate is sourced from PubChem (CID 175523338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).