bis(2-butanoyl-2-methylpropanedioate);titanium(4+)

C16H20O10Ti — CID 175928304

IUPACbis(2-butanoyl-2-methylpropanedioate);titanium(4+)
SMILESCCCC(=O)C(C)(C(=O)[O-])C(=O)[O-].CCCC(=O)C(C)(C(=O)[O-])C(=O)[O-].[Ti+4]
InChIInChI=1S/2C8H12O5.Ti/c2*1-3-4-5(9)8(2,6(10)11)7(12)13;/h2*3-4H2,1-2H3,(H,10,11)(H,12,13);/q;;+4/p-4
InChIKeyRGDMKILTBKPXPN-UHFFFAOYSA-J
MW420.19 g/mol
LogP-4.28
Rot. Bonds10

About bis(2-butanoyl-2-methylpropanedioate);titanium(4+)

bis(2-butanoyl-2-methylpropanedioate);titanium(4+) (PubChem CID 175928304) has the molecular formula C16H20O10Ti and a molecular weight of 420.19 g/mol. Its IUPAC name is bis(2-butanoyl-2-methylpropanedioate);titanium(4+).

Molecular Properties

Compound Namebis(2-butanoyl-2-methylpropanedioate);titanium(4+)
PubChem CID175928304
Molecular FormulaC16H20O10Ti
Molecular Weight420.19 g/mol
Exact Mass420.05
IUPAC Namebis(2-butanoyl-2-methylpropanedioate);titanium(4+)
SMILESCCCC(=O)C(C)(C(=O)[O-])C(=O)[O-].CCCC(=O)C(C)(C(=O)[O-])C(=O)[O-].[Ti+4]
InChIInChI=1S/2C8H12O5.Ti/c2*1-3-4-5(9)8(2,6(10)11)7(12)13;/h2*3-4H2,1-2H3,(H,10,11)(H,12,13);/q;;+4/p-4
InChIKeyRGDMKILTBKPXPN-UHFFFAOYSA-J
XLogP-4.28
TPSA194.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.19
LogP ≤ 5-4.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

butanoate;silicon(4+);titanium(4+)
CID 158800899
butanoate;titanium(4+);acetate
CID 159866524
silver 2,2-dimethylpentanoate
CID 121375132
1,1,1-trichloropentan-2-one
CID 87815684
copper bis(2,2-dimethylbutanoate)
CID 158983078
azanium 2,2-dimethylbutanoate
CID 90967382
carbanylium;2,2-dimethylbutanoate
CID 157088844
(3S)-3-hydroxy-3-methylheptane-2,4-dione
CID 131227261
magnesium butanoate
CID 6453218
strontium butanoate
CID 19035288
butanoate;ytterbium(2+)
CID 88777454
butanoate;bis(rhodium(3+))
CID 173415846

Frequently Asked Questions

What is the IUPAC name of bis(2-butanoyl-2-methylpropanedioate);titanium(4+)?
The IUPAC name of bis(2-butanoyl-2-methylpropanedioate);titanium(4+) (CID 175928304) is bis(2-butanoyl-2-methylpropanedioate);titanium(4+).
What is the SMILES notation for bis(2-butanoyl-2-methylpropanedioate);titanium(4+)?
The canonical SMILES for bis(2-butanoyl-2-methylpropanedioate);titanium(4+) is CCCC(=O)C(C)(C(=O)[O-])C(=O)[O-].CCCC(=O)C(C)(C(=O)[O-])C(=O)[O-].[Ti+4].
What is the InChIKey of bis(2-butanoyl-2-methylpropanedioate);titanium(4+)?
The InChIKey is RGDMKILTBKPXPN-UHFFFAOYSA-J. The full InChI is InChI=1S/2C8H12O5.Ti/c2*1-3-4-5(9)8(2,6(10)11)7(12)13;/h2*3-4H2,1-2H3,(H,10,11)(H,12,13);/q;;+4/p-4.
What are the key properties of bis(2-butanoyl-2-methylpropanedioate);titanium(4+)?
bis(2-butanoyl-2-methylpropanedioate);titanium(4+) has a molecular weight of 420.19 g/mol, XLogP of -4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butanoyl-2-methylpropanedioate);titanium(4+) is sourced from PubChem (CID 175928304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).