tetrakis(butan-1-ol);bis((Z)-4-oxopent-2-en-2-olate);titanium

C26H54O8Ti2-2 — CID 22465947

IUPACtetrakis(butan-1-ol);bis((Z)-4-oxopent-2-en-2-olate);titanium
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CCCCO.CCCCO.CCCCO.CCCCO.[Ti].[Ti]
InChIInChI=1S/2C5H8O2.4C4H10O.2Ti/c2*1-4(6)3-5(2)7;4*1-2-3-4-5;;/h2*3,6H,1-2H3;4*5H,2-4H2,1H3;;/p-2/b2*4-3-;;;;;;
InChIKeyVUODFQCUDPMGMP-ZYXQUCIRSA-L
MW590.44 g/mol
LogP2.79
Rot. Bonds10

About tetrakis(butan-1-ol);bis((Z)-4-oxopent-2-en-2-olate);titanium

tetrakis(butan-1-ol);bis((Z)-4-oxopent-2-en-2-olate);titanium (PubChem CID 22465947) has the molecular formula C26H54O8Ti2-2 and a molecular weight of 590.44 g/mol. Its IUPAC name is tetrakis(butan-1-ol);bis((Z)-4-oxopent-2-en-2-olate);titanium.

Molecular Properties

Compound Nametetrakis(butan-1-ol);bis((Z)-4-oxopent-2-en-2-olate);titanium
PubChem CID22465947
Molecular FormulaC26H54O8Ti2-2
Molecular Weight590.44 g/mol
Exact Mass590.28
IUPAC Nametetrakis(butan-1-ol);bis((Z)-4-oxopent-2-en-2-olate);titanium
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CCCCO.CCCCO.CCCCO.CCCCO.[Ti].[Ti]
InChIInChI=1S/2C5H8O2.4C4H10O.2Ti/c2*1-4(6)3-5(2)7;4*1-2-3-4-5;;/h2*3,6H,1-2H3;4*5H,2-4H2,1H3;;/p-2/b2*4-3-;;;;;;
InChIKeyVUODFQCUDPMGMP-ZYXQUCIRSA-L
XLogP2.79
TPSA161.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.44
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

magnesium;decan-1-olate;(Z)-4-oxopent-2-en-2-olate
CID 71301313
zinc;dibutyltin(2+);(Z)-4-oxopent-2-en-2-olate
CID 19794979
butan-1-ol;2-oxopropanal
CID 159639130
bis(octane);bis(4-oxopent-2-en-2-olate);tin(4+)
CID 57373239
butane;bis((Z)-4-oxopent-2-en-2-olate);titanium(4+)
CID 87992311
indium(3+);tris(4-oxopent-2-en-2-olate)
CID 26667
tris((Z)-4-oxopent-2-en-2-olate);platinum
CID 173155948
tris((Z)-4-oxopent-2-en-2-olate);ytterbium(3+)
CID 14455610
bis((Z)-4-oxopent-2-en-2-olate);platinum(2+)
CID 5483736
osmium(2+);bis((Z)-4-oxopent-2-en-2-olate)
CID 22026952
gallium (Z)-4-oxopent-2-en-2-olate
CID 154828612
aluminum tris((E)-4-oxopent-2-en-2-olate)
CID 24884163

Frequently Asked Questions

What is the IUPAC name of tetrakis(butan-1-ol);bis((Z)-4-oxopent-2-en-2-olate);titanium?
The IUPAC name of tetrakis(butan-1-ol);bis((Z)-4-oxopent-2-en-2-olate);titanium (CID 22465947) is tetrakis(butan-1-ol);bis((Z)-4-oxopent-2-en-2-olate);titanium.
What is the SMILES notation for tetrakis(butan-1-ol);bis((Z)-4-oxopent-2-en-2-olate);titanium?
The canonical SMILES for tetrakis(butan-1-ol);bis((Z)-4-oxopent-2-en-2-olate);titanium is CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CCCCO.CCCCO.CCCCO.CCCCO.[Ti].[Ti].
What is the InChIKey of tetrakis(butan-1-ol);bis((Z)-4-oxopent-2-en-2-olate);titanium?
The InChIKey is VUODFQCUDPMGMP-ZYXQUCIRSA-L. The full InChI is InChI=1S/2C5H8O2.4C4H10O.2Ti/c2*1-4(6)3-5(2)7;4*1-2-3-4-5;;/h2*3,6H,1-2H3;4*5H,2-4H2,1H3;;/p-2/b2*4-3-;;;;;;.
What are the key properties of tetrakis(butan-1-ol);bis((Z)-4-oxopent-2-en-2-olate);titanium?
tetrakis(butan-1-ol);bis((Z)-4-oxopent-2-en-2-olate);titanium has a molecular weight of 590.44 g/mol, XLogP of 2.79, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(butan-1-ol);bis((Z)-4-oxopent-2-en-2-olate);titanium is sourced from PubChem (CID 22465947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).