butane;bis((Z)-4-oxopent-2-en-2-olate);titanium(4+)

C18H32O4Ti — CID 87992311

IUPACbutane;bis((Z)-4-oxopent-2-en-2-olate);titanium(4+)
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].[CH2-]CCC.[CH2-]CCC.[Ti+4]
InChIInChI=1S/2C5H8O2.2C4H9.Ti/c2*1-4(6)3-5(2)7;2*1-3-4-2;/h2*3,6H,1-2H3;2*1,3-4H2,2H3;/q;;2*-1;+4/p-2/b2*4-3-;;;
InChIKeySQVFMWJFYKTZAB-VGKOASNMSA-L
MW360.32 g/mol
LogP2.92
Rot. Bonds4

About butane;bis((Z)-4-oxopent-2-en-2-olate);titanium(4+)

butane;bis((Z)-4-oxopent-2-en-2-olate);titanium(4+) (PubChem CID 87992311) has the molecular formula C18H32O4Ti and a molecular weight of 360.32 g/mol. Its IUPAC name is butane;bis((Z)-4-oxopent-2-en-2-olate);titanium(4+).

Molecular Properties

Compound Namebutane;bis((Z)-4-oxopent-2-en-2-olate);titanium(4+)
PubChem CID87992311
Molecular FormulaC18H32O4Ti
Molecular Weight360.32 g/mol
Exact Mass360.18
IUPAC Namebutane;bis((Z)-4-oxopent-2-en-2-olate);titanium(4+)
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].[CH2-]CCC.[CH2-]CCC.[Ti+4]
InChIInChI=1S/2C5H8O2.2C4H9.Ti/c2*1-4(6)3-5(2)7;2*1-3-4-2;/h2*3,6H,1-2H3;2*1,3-4H2,2H3;/q;;2*-1;+4/p-2/b2*4-3-;;;
InChIKeySQVFMWJFYKTZAB-VGKOASNMSA-L
XLogP2.92
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(octane);bis(4-oxopent-2-en-2-olate);tin(4+)
CID 57373239
hexakis((E)-4-oxopent-2-en-2-olate);tris(titanium(4+));hexachloride
CID 170851983
butane;titanium(4+);acetate
CID 161379335
tris((Z)-4-oxopent-2-en-2-olate);platinum
CID 173155948
osmium(2+);bis((Z)-4-oxopent-2-en-2-olate)
CID 22026952
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CID 14455610
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
indium(3+);tris(4-oxopent-2-en-2-olate)
CID 26667
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CID 53384561

Frequently Asked Questions

What is the IUPAC name of butane;bis((Z)-4-oxopent-2-en-2-olate);titanium(4+)?
The IUPAC name of butane;bis((Z)-4-oxopent-2-en-2-olate);titanium(4+) (CID 87992311) is butane;bis((Z)-4-oxopent-2-en-2-olate);titanium(4+).
What is the SMILES notation for butane;bis((Z)-4-oxopent-2-en-2-olate);titanium(4+)?
The canonical SMILES for butane;bis((Z)-4-oxopent-2-en-2-olate);titanium(4+) is CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].[CH2-]CCC.[CH2-]CCC.[Ti+4].
What is the InChIKey of butane;bis((Z)-4-oxopent-2-en-2-olate);titanium(4+)?
The InChIKey is SQVFMWJFYKTZAB-VGKOASNMSA-L. The full InChI is InChI=1S/2C5H8O2.2C4H9.Ti/c2*1-4(6)3-5(2)7;2*1-3-4-2;/h2*3,6H,1-2H3;2*1,3-4H2,2H3;/q;;2*-1;+4/p-2/b2*4-3-;;;.
What are the key properties of butane;bis((Z)-4-oxopent-2-en-2-olate);titanium(4+)?
butane;bis((Z)-4-oxopent-2-en-2-olate);titanium(4+) has a molecular weight of 360.32 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;bis((Z)-4-oxopent-2-en-2-olate);titanium(4+) is sourced from PubChem (CID 87992311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).