methanol;bis(methyl 3-oxobutanoate);titanium

C12H24O8Ti — CID 87237560

IUPACmethanol;bis(methyl 3-oxobutanoate);titanium
SMILESCO.CO.COC(=O)CC(C)=O.COC(=O)CC(C)=O.[Ti]
InChIInChI=1S/2C5H8O3.2CH4O.Ti/c2*1-4(6)3-5(7)8-2;2*1-2;/h2*3H2,1-2H3;2*2H,1H3;
InChIKeyQKQGMSOJHZUAHX-UHFFFAOYSA-N
MW344.18 g/mol
LogP-0.51
Rot. Bonds4

About methanol;bis(methyl 3-oxobutanoate);titanium

methanol;bis(methyl 3-oxobutanoate);titanium (PubChem CID 87237560) has the molecular formula C12H24O8Ti and a molecular weight of 344.18 g/mol. Its IUPAC name is methanol;bis(methyl 3-oxobutanoate);titanium.

Molecular Properties

Compound Namemethanol;bis(methyl 3-oxobutanoate);titanium
PubChem CID87237560
Molecular FormulaC12H24O8Ti
Molecular Weight344.18 g/mol
Exact Mass344.10
IUPAC Namemethanol;bis(methyl 3-oxobutanoate);titanium
SMILESCO.CO.COC(=O)CC(C)=O.COC(=O)CC(C)=O.[Ti]
InChIInChI=1S/2C5H8O3.2CH4O.Ti/c2*1-4(6)3-5(7)8-2;2*1-2;/h2*3H2,1-2H3;2*2H,1H3;
InChIKeyQKQGMSOJHZUAHX-UHFFFAOYSA-N
XLogP-0.51
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methanol;bis(methyl 3-oxobutanoate);titanium?
The IUPAC name of methanol;bis(methyl 3-oxobutanoate);titanium (CID 87237560) is methanol;bis(methyl 3-oxobutanoate);titanium.
What is the SMILES notation for methanol;bis(methyl 3-oxobutanoate);titanium?
The canonical SMILES for methanol;bis(methyl 3-oxobutanoate);titanium is CO.CO.COC(=O)CC(C)=O.COC(=O)CC(C)=O.[Ti].
What is the InChIKey of methanol;bis(methyl 3-oxobutanoate);titanium?
The InChIKey is QKQGMSOJHZUAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H8O3.2CH4O.Ti/c2*1-4(6)3-5(7)8-2;2*1-2;/h2*3H2,1-2H3;2*2H,1H3;.
What are the key properties of methanol;bis(methyl 3-oxobutanoate);titanium?
methanol;bis(methyl 3-oxobutanoate);titanium has a molecular weight of 344.18 g/mol, XLogP of -0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;bis(methyl 3-oxobutanoate);titanium is sourced from PubChem (CID 87237560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).