acetyl acetate;bis(propan-2-ol);titanium(2+)

C14H26O8Ti — CID 87402276

IUPACacetyl acetate;bis(propan-2-ol);titanium(2+)
SMILESCC(C)O.CC(C)O.[CH2-]C(=O)OC(C)=O.[CH2-]C(=O)OC(C)=O.[Ti+2]
InChIInChI=1S/2C4H5O3.2C3H8O.Ti/c2*1-3(5)7-4(2)6;2*1-3(2)4;/h2*1H2,2H3;2*3-4H,1-2H3;/q2*-1;;;+2
InChIKeyCGVPZUMDCVPMTE-UHFFFAOYSA-N
MW370.22 g/mol
LogP0.59
Rot. Bonds

About acetyl acetate;bis(propan-2-ol);titanium(2+)

acetyl acetate;bis(propan-2-ol);titanium(2+) (PubChem CID 87402276) has the molecular formula C14H26O8Ti and a molecular weight of 370.22 g/mol. Its IUPAC name is acetyl acetate;bis(propan-2-ol);titanium(2+).

Molecular Properties

Compound Nameacetyl acetate;bis(propan-2-ol);titanium(2+)
PubChem CID87402276
Molecular FormulaC14H26O8Ti
Molecular Weight370.22 g/mol
Exact Mass370.11
IUPAC Nameacetyl acetate;bis(propan-2-ol);titanium(2+)
SMILESCC(C)O.CC(C)O.[CH2-]C(=O)OC(C)=O.[CH2-]C(=O)OC(C)=O.[Ti+2]
InChIInChI=1S/2C4H5O3.2C3H8O.Ti/c2*1-3(5)7-4(2)6;2*1-3(2)4;/h2*1H2,2H3;2*3-4H,1-2H3;/q2*-1;;;+2
InChIKeyCGVPZUMDCVPMTE-UHFFFAOYSA-N
XLogP0.59
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 50.59
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

acetyl (2R)-2-aminopropanoate
CID 11829476
acetyl 2-ethylbutanoate;bis(propan-2-ol);titanium
CID 87841285
acetyl acetate;hydrochloride
CID 87138027
acetyl acetate;chromium(2+)
CID 19978523
CID 160689228
CID 160689228
acetyl 3-methyl-2-oxobutanoate
CID 154209478
ethyl acetate;bis(propan-2-ol)
CID 87186921
aluminum;acetyl acetate;trichloride
CID 86584360
dicalcium;acetyl acetate;hydride
CID 174404063
acetyl acetate;carbanide;gold
CID 87857087
acetyl acetate;zinc;dihydrate
CID 174593639
ethyl acetate;propan-2-ol;hydrate
CID 22041847

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;bis(propan-2-ol);titanium(2+)?
The IUPAC name of acetyl acetate;bis(propan-2-ol);titanium(2+) (CID 87402276) is acetyl acetate;bis(propan-2-ol);titanium(2+).
What is the SMILES notation for acetyl acetate;bis(propan-2-ol);titanium(2+)?
The canonical SMILES for acetyl acetate;bis(propan-2-ol);titanium(2+) is CC(C)O.CC(C)O.[CH2-]C(=O)OC(C)=O.[CH2-]C(=O)OC(C)=O.[Ti+2].
What is the InChIKey of acetyl acetate;bis(propan-2-ol);titanium(2+)?
The InChIKey is CGVPZUMDCVPMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H5O3.2C3H8O.Ti/c2*1-3(5)7-4(2)6;2*1-3(2)4;/h2*1H2,2H3;2*3-4H,1-2H3;/q2*-1;;;+2.
What are the key properties of acetyl acetate;bis(propan-2-ol);titanium(2+)?
acetyl acetate;bis(propan-2-ol);titanium(2+) has a molecular weight of 370.22 g/mol, XLogP of 0.59, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;bis(propan-2-ol);titanium(2+) is sourced from PubChem (CID 87402276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).