bis(2-ethyl-3-oxohexanoate);titanium(4+)

C16H26O6Ti+2 — CID 175883309

IUPACbis(2-ethyl-3-oxohexanoate);titanium(4+)
SMILESCCCC(=O)C(CC)C(=O)[O-].CCCC(=O)C(CC)C(=O)[O-].[Ti+4]
InChIInChI=1S/2C8H14O3.Ti/c2*1-3-5-7(9)6(4-2)8(10)11;/h2*6H,3-5H2,1-2H3,(H,10,11);/q;;+4/p-2
InChIKeyGQFQIKRXMWOVQZ-UHFFFAOYSA-L
MW362.25 g/mol
LogP0.26
Rot. Bonds10

About bis(2-ethyl-3-oxohexanoate);titanium(4+)

bis(2-ethyl-3-oxohexanoate);titanium(4+) (PubChem CID 175883309) has the molecular formula C16H26O6Ti+2 and a molecular weight of 362.25 g/mol. Its IUPAC name is bis(2-ethyl-3-oxohexanoate);titanium(4+).

Molecular Properties

Compound Namebis(2-ethyl-3-oxohexanoate);titanium(4+)
PubChem CID175883309
Molecular FormulaC16H26O6Ti+2
Molecular Weight362.25 g/mol
Exact Mass362.12
IUPAC Namebis(2-ethyl-3-oxohexanoate);titanium(4+)
SMILESCCCC(=O)C(CC)C(=O)[O-].CCCC(=O)C(CC)C(=O)[O-].[Ti+4]
InChIInChI=1S/2C8H14O3.Ti/c2*1-3-5-7(9)6(4-2)8(10)11;/h2*6H,3-5H2,1-2H3,(H,10,11);/q;;+4/p-2
InChIKeyGQFQIKRXMWOVQZ-UHFFFAOYSA-L
XLogP0.26
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-ethyl-3-oxohexanoic acid
CID 92975200
chromium;2-ethyl-3-oxohexanoic acid
CID 172761906
magnesium 2-ethylpropanedioate
CID 22261989
dialuminum;tris(2-ethylpropanedioate)
CID 157429593
tris(2-ethyl-3-oxopentanoate);iron(3+)
CID 158768715
butanoic acid;2-ethyl-3-oxohexanoic acid
CID 175007474
aluminum tris(2-butanoyl-3-oxohexanoate)
CID 159690931
bis(2-ethyl-3-oxobutanoate);platinum(2+)
CID 87075399
bis(butan-1-olate);bis(2-ethyl-3-oxobutanoate);titanium(4+)
CID 18401978
aluminum;2-ethyl-3-oxobutanoate;dihydroxide
CID 174056917
butanoate;titanium(4+);acetate
CID 159866524
butanoate;silicon(4+);titanium(4+)
CID 158800899

Frequently Asked Questions

What is the IUPAC name of bis(2-ethyl-3-oxohexanoate);titanium(4+)?
The IUPAC name of bis(2-ethyl-3-oxohexanoate);titanium(4+) (CID 175883309) is bis(2-ethyl-3-oxohexanoate);titanium(4+).
What is the SMILES notation for bis(2-ethyl-3-oxohexanoate);titanium(4+)?
The canonical SMILES for bis(2-ethyl-3-oxohexanoate);titanium(4+) is CCCC(=O)C(CC)C(=O)[O-].CCCC(=O)C(CC)C(=O)[O-].[Ti+4].
What is the InChIKey of bis(2-ethyl-3-oxohexanoate);titanium(4+)?
The InChIKey is GQFQIKRXMWOVQZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H14O3.Ti/c2*1-3-5-7(9)6(4-2)8(10)11;/h2*6H,3-5H2,1-2H3,(H,10,11);/q;;+4/p-2.
What are the key properties of bis(2-ethyl-3-oxohexanoate);titanium(4+)?
bis(2-ethyl-3-oxohexanoate);titanium(4+) has a molecular weight of 362.25 g/mol, XLogP of 0.26, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethyl-3-oxohexanoate);titanium(4+) is sourced from PubChem (CID 175883309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).