bis(4-ethoxybutane-1,3-dione);bis(propan-2-ol);titanium(2+)

C18H34O8Ti — CID 18935059

IUPACbis(4-ethoxybutane-1,3-dione);bis(propan-2-ol);titanium(2+)
SMILESCC(C)O.CC(C)O.CCOCC(=O)C[C-]=O.CCOCC(=O)C[C-]=O.[Ti+2]
InChIInChI=1S/2C6H9O3.2C3H8O.Ti/c2*1-2-9-5-6(8)3-4-7;2*1-3(2)4;/h2*2-3,5H2,1H3;2*3-4H,1-2H3;/q2*-1;;;+2
InChIKeyDESNLFNXTSAVIT-UHFFFAOYSA-N
MW426.33 g/mol
LogP0.96
Rot. Bonds10

About bis(4-ethoxybutane-1,3-dione);bis(propan-2-ol);titanium(2+)

bis(4-ethoxybutane-1,3-dione);bis(propan-2-ol);titanium(2+) (PubChem CID 18935059) has the molecular formula C18H34O8Ti and a molecular weight of 426.33 g/mol. Its IUPAC name is bis(4-ethoxybutane-1,3-dione);bis(propan-2-ol);titanium(2+).

Molecular Properties

Compound Namebis(4-ethoxybutane-1,3-dione);bis(propan-2-ol);titanium(2+)
PubChem CID18935059
Molecular FormulaC18H34O8Ti
Molecular Weight426.33 g/mol
Exact Mass426.17
IUPAC Namebis(4-ethoxybutane-1,3-dione);bis(propan-2-ol);titanium(2+)
SMILESCC(C)O.CC(C)O.CCOCC(=O)C[C-]=O.CCOCC(=O)C[C-]=O.[Ti+2]
InChIInChI=1S/2C6H9O3.2C3H8O.Ti/c2*1-2-9-5-6(8)3-4-7;2*1-3(2)4;/h2*2-3,5H2,1H3;2*3-4H,1-2H3;/q2*-1;;;+2
InChIKeyDESNLFNXTSAVIT-UHFFFAOYSA-N
XLogP0.96
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

bis(4-ethoxybutane-1,3-dione);titanium(2+)
CID 158401883
bis(butane-1,3-dione);bis(propan-2-ol);titanium(2+)
CID 141338889
5-amino-1-ethoxyhexan-2-one
CID 116571563
azane;ethoxyethane;phosphoric acid;propan-2-ol
CID 174578801
1-ethoxy-5-methoxy-4-methylpentan-2-one
CID 105114767
bis(butane-1,3-dione);oxotitanium(2+);bis(propan-2-ol)
CID 87536918
1-aminooxy-3-ethoxypropan-2-one
CID 163799340
cadmium(2+);bis(2-ethoxyacetate)
CID 87930337
methyl 4-ethoxy-3-oxobutanoate
CID 54303951
1-ethoxy-3-(methylamino)propan-2-one
CID 116553693
2-ethoxyacetic acid
CID 159744705
1-ethoxy-3-ethylsulfanylpropan-2-one
CID 79567290

Frequently Asked Questions

What is the IUPAC name of bis(4-ethoxybutane-1,3-dione);bis(propan-2-ol);titanium(2+)?
The IUPAC name of bis(4-ethoxybutane-1,3-dione);bis(propan-2-ol);titanium(2+) (CID 18935059) is bis(4-ethoxybutane-1,3-dione);bis(propan-2-ol);titanium(2+).
What is the SMILES notation for bis(4-ethoxybutane-1,3-dione);bis(propan-2-ol);titanium(2+)?
The canonical SMILES for bis(4-ethoxybutane-1,3-dione);bis(propan-2-ol);titanium(2+) is CC(C)O.CC(C)O.CCOCC(=O)C[C-]=O.CCOCC(=O)C[C-]=O.[Ti+2].
What is the InChIKey of bis(4-ethoxybutane-1,3-dione);bis(propan-2-ol);titanium(2+)?
The InChIKey is DESNLFNXTSAVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H9O3.2C3H8O.Ti/c2*1-2-9-5-6(8)3-4-7;2*1-3(2)4;/h2*2-3,5H2,1H3;2*3-4H,1-2H3;/q2*-1;;;+2.
What are the key properties of bis(4-ethoxybutane-1,3-dione);bis(propan-2-ol);titanium(2+)?
bis(4-ethoxybutane-1,3-dione);bis(propan-2-ol);titanium(2+) has a molecular weight of 426.33 g/mol, XLogP of 0.96, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-ethoxybutane-1,3-dione);bis(propan-2-ol);titanium(2+) is sourced from PubChem (CID 18935059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).