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

C14H26O6Ti — CID 141338889

IUPACbis(butane-1,3-dione);bis(propan-2-ol);titanium(2+)
SMILESCC(=O)C[C-]=O.CC(=O)C[C-]=O.CC(C)O.CC(C)O.[Ti+2]
InChIInChI=1S/2C4H5O2.2C3H8O.Ti/c2*1-4(6)2-3-5;2*1-3(2)4;/h2*2H2,1H3;2*3-4H,1-2H3;/q2*-1;;;+2
InChIKeyJKAPAAAOBIMIRV-UHFFFAOYSA-N
MW338.22 g/mol
LogP0.92
Rot. Bonds4

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

bis(butane-1,3-dione);bis(propan-2-ol);titanium(2+) (PubChem CID 141338889) has the molecular formula C14H26O6Ti and a molecular weight of 338.22 g/mol. Its IUPAC name is bis(butane-1,3-dione);bis(propan-2-ol);titanium(2+).

Molecular Properties

Compound Namebis(butane-1,3-dione);bis(propan-2-ol);titanium(2+)
PubChem CID141338889
Molecular FormulaC14H26O6Ti
Molecular Weight338.22 g/mol
Exact Mass338.12
IUPAC Namebis(butane-1,3-dione);bis(propan-2-ol);titanium(2+)
SMILESCC(=O)C[C-]=O.CC(=O)C[C-]=O.CC(C)O.CC(C)O.[Ti+2]
InChIInChI=1S/2C4H5O2.2C3H8O.Ti/c2*1-4(6)2-3-5;2*1-3(2)4;/h2*2H2,1H3;2*3-4H,1-2H3;/q2*-1;;;+2
InChIKeyJKAPAAAOBIMIRV-UHFFFAOYSA-N
XLogP0.92
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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(butane-1,3-dione);oxotitanium(2+);bis(propan-2-ol)
CID 87536918
bis(4-ethoxybutane-1,3-dione);bis(propan-2-ol);titanium(2+)
CID 18935059
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pentane-2,4-dione;tris(propan-2-ol);titanium
CID 88807291
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CID 129307519
alumane;bis(3-oxobutanoic acid);propan-2-ol
CID 175404831
ethanol;methanol;propan-2-ol;propan-2-one
CID 159107328
alumane;methyl 3-oxobutanoate;bis(propan-2-ol)
CID 174389281
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CID 87420924
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CID 87186921

Frequently Asked Questions

What is the IUPAC name of bis(butane-1,3-dione);bis(propan-2-ol);titanium(2+)?
The IUPAC name of bis(butane-1,3-dione);bis(propan-2-ol);titanium(2+) (CID 141338889) is bis(butane-1,3-dione);bis(propan-2-ol);titanium(2+).
What is the SMILES notation for bis(butane-1,3-dione);bis(propan-2-ol);titanium(2+)?
The canonical SMILES for bis(butane-1,3-dione);bis(propan-2-ol);titanium(2+) is CC(=O)C[C-]=O.CC(=O)C[C-]=O.CC(C)O.CC(C)O.[Ti+2].
What is the InChIKey of bis(butane-1,3-dione);bis(propan-2-ol);titanium(2+)?
The InChIKey is JKAPAAAOBIMIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H5O2.2C3H8O.Ti/c2*1-4(6)2-3-5;2*1-3(2)4;/h2*2H2,1H3;2*3-4H,1-2H3;/q2*-1;;;+2.
What are the key properties of bis(butane-1,3-dione);bis(propan-2-ol);titanium(2+)?
bis(butane-1,3-dione);bis(propan-2-ol);titanium(2+) has a molecular weight of 338.22 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butane-1,3-dione);bis(propan-2-ol);titanium(2+) is sourced from PubChem (CID 141338889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).