bis((E)-4-oxopent-2-en-2-olate);bis(propan-2-olate);titanium(4+)

C16H28O6Ti — CID 6506200

IUPACbis((E)-4-oxopent-2-en-2-olate);bis(propan-2-olate);titanium(4+)
SMILESCC(=O)/C=C(\C)[O-].CC(=O)/C=C(\C)[O-].CC(C)[O-].CC(C)[O-].[Ti+4]
InChIInChI=1S/2C5H8O2.2C3H7O.Ti/c2*1-4(6)3-5(2)7;2*1-3(2)4;/h2*3,6H,1-2H3;2*3H,1-2H3;/q;;2*-1;+4/p-2/b2*4-3+;;;
InChIKeyOVSGBKZKXUMMHS-VVDZMTNVSA-L
MW364.26 g/mol
LogP-0.81
Rot. Bonds2

About bis((E)-4-oxopent-2-en-2-olate);bis(propan-2-olate);titanium(4+)

bis((E)-4-oxopent-2-en-2-olate);bis(propan-2-olate);titanium(4+) (PubChem CID 6506200) has the molecular formula C16H28O6Ti and a molecular weight of 364.26 g/mol. Its IUPAC name is bis((E)-4-oxopent-2-en-2-olate);bis(propan-2-olate);titanium(4+).

Molecular Properties

Compound Namebis((E)-4-oxopent-2-en-2-olate);bis(propan-2-olate);titanium(4+)
PubChem CID6506200
Molecular FormulaC16H28O6Ti
Molecular Weight364.26 g/mol
Exact Mass364.14
IUPAC Namebis((E)-4-oxopent-2-en-2-olate);bis(propan-2-olate);titanium(4+)
SMILESCC(=O)/C=C(\C)[O-].CC(=O)/C=C(\C)[O-].CC(C)[O-].CC(C)[O-].[Ti+4]
InChIInChI=1S/2C5H8O2.2C3H7O.Ti/c2*1-4(6)3-5(2)7;2*1-3(2)4;/h2*3,6H,1-2H3;2*3H,1-2H3;/q;;2*-1;+4/p-2/b2*4-3+;;;
InChIKeyOVSGBKZKXUMMHS-VVDZMTNVSA-L
XLogP-0.81
TPSA126.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

hexakis((E)-4-oxopent-2-en-2-olate);tris(titanium(4+));hexachloride
CID 170851983
indium(3+);tris(4-oxopent-2-en-2-olate)
CID 26667
tris((Z)-4-oxopent-2-en-2-olate);platinum
CID 173155948
tris((Z)-4-oxopent-2-en-2-olate);ytterbium(3+)
CID 14455610
osmium(2+);bis((Z)-4-oxopent-2-en-2-olate)
CID 22026952
bis((Z)-4-oxopent-2-en-2-olate);platinum(2+)
CID 5483736
gallium (Z)-4-oxopent-2-en-2-olate
CID 154828612
aluminum tris((E)-4-oxopent-2-en-2-olate)
CID 24884163
bis((Z)-4-oxopent-2-en-2-olate);palladium(2+)
CID 5486778
lanthanum(3+);tris((E)-4-oxopent-2-en-2-olate)
CID 53384561
gold(1+);(Z)-4-oxopent-2-en-2-olate
CID 18374019
tetrakis(4-oxopent-2-en-2-olate);thorium(4+)
CID 3035394

Frequently Asked Questions

What is the IUPAC name of bis((E)-4-oxopent-2-en-2-olate);bis(propan-2-olate);titanium(4+)?
The IUPAC name of bis((E)-4-oxopent-2-en-2-olate);bis(propan-2-olate);titanium(4+) (CID 6506200) is bis((E)-4-oxopent-2-en-2-olate);bis(propan-2-olate);titanium(4+).
What is the SMILES notation for bis((E)-4-oxopent-2-en-2-olate);bis(propan-2-olate);titanium(4+)?
The canonical SMILES for bis((E)-4-oxopent-2-en-2-olate);bis(propan-2-olate);titanium(4+) is CC(=O)/C=C(\C)[O-].CC(=O)/C=C(\C)[O-].CC(C)[O-].CC(C)[O-].[Ti+4].
What is the InChIKey of bis((E)-4-oxopent-2-en-2-olate);bis(propan-2-olate);titanium(4+)?
The InChIKey is OVSGBKZKXUMMHS-VVDZMTNVSA-L. The full InChI is InChI=1S/2C5H8O2.2C3H7O.Ti/c2*1-4(6)3-5(2)7;2*1-3(2)4;/h2*3,6H,1-2H3;2*3H,1-2H3;/q;;2*-1;+4/p-2/b2*4-3+;;;.
What are the key properties of bis((E)-4-oxopent-2-en-2-olate);bis(propan-2-olate);titanium(4+)?
bis((E)-4-oxopent-2-en-2-olate);bis(propan-2-olate);titanium(4+) has a molecular weight of 364.26 g/mol, XLogP of -0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-4-oxopent-2-en-2-olate);bis(propan-2-olate);titanium(4+) is sourced from PubChem (CID 6506200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).