tetrakis((Z)-6-methyl-2-oxohept-3-en-4-olate);thorium(4+)

C32H52O8Th — CID 171390168

IUPACtetrakis((Z)-6-methyl-2-oxohept-3-en-4-olate);thorium(4+)
SMILESCC(=O)/C=C(\[O-])CC(C)C.CC(=O)/C=C(\[O-])CC(C)C.CC(=O)/C=C(\[O-])CC(C)C.CC(=O)/C=C(\[O-])CC(C)C.[Th+4]
InChIInChI=1S/4C8H14O2.Th/c4*1-6(2)4-8(10)5-7(3)9;/h4*5-6,10H,4H2,1-3H3;/q;;;;+4/p-4/b4*8-5-;
InChIKeyVEKZZIOKVLYEDH-ANYQMRFQSA-J
MW796.80 g/mol
LogP3.46
Rot. Bonds12

About tetrakis((Z)-6-methyl-2-oxohept-3-en-4-olate);thorium(4+)

tetrakis((Z)-6-methyl-2-oxohept-3-en-4-olate);thorium(4+) (PubChem CID 171390168) has the molecular formula C32H52O8Th and a molecular weight of 796.80 g/mol. Its IUPAC name is tetrakis((Z)-6-methyl-2-oxohept-3-en-4-olate);thorium(4+).

Molecular Properties

Compound Nametetrakis((Z)-6-methyl-2-oxohept-3-en-4-olate);thorium(4+)
PubChem CID171390168
Molecular FormulaC32H52O8Th
Molecular Weight796.80 g/mol
Exact Mass796.40
IUPAC Nametetrakis((Z)-6-methyl-2-oxohept-3-en-4-olate);thorium(4+)
SMILESCC(=O)/C=C(\[O-])CC(C)C.CC(=O)/C=C(\[O-])CC(C)C.CC(=O)/C=C(\[O-])CC(C)C.CC(=O)/C=C(\[O-])CC(C)C.[Th+4]
InChIInChI=1S/4C8H14O2.Th/c4*1-6(2)4-8(10)5-7(3)9;/h4*5-6,10H,4H2,1-3H3;/q;;;;+4/p-4/b4*8-5-;
InChIKeyVEKZZIOKVLYEDH-ANYQMRFQSA-J
XLogP3.46
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500796.80
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(E)-4,6-dimethylhept-3-en-2-one
CID 12956006
tetrakis(4-oxopent-2-en-2-olate);thorium(4+)
CID 3035394
calcium bis(3-methylbutanoate)
CID 6453767
tetrakis(3-methylbutanoate);zirconium(4+)
CID 158092417
bis((E)-4-oxopent-2-en-2-olate);bis(propan-2-olate);titanium(4+)
CID 6506200
calcium 4-methyl-2-oxopentanoate
CID 3016698
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
bis((Z)-4-oxopent-2-en-2-olate);platinum(2+)
CID 5483736
osmium(2+);bis((Z)-4-oxopent-2-en-2-olate)
CID 22026952
aluminum tris((E)-4-oxopent-2-en-2-olate)
CID 24884163

Frequently Asked Questions

What is the IUPAC name of tetrakis((Z)-6-methyl-2-oxohept-3-en-4-olate);thorium(4+)?
The IUPAC name of tetrakis((Z)-6-methyl-2-oxohept-3-en-4-olate);thorium(4+) (CID 171390168) is tetrakis((Z)-6-methyl-2-oxohept-3-en-4-olate);thorium(4+).
What is the SMILES notation for tetrakis((Z)-6-methyl-2-oxohept-3-en-4-olate);thorium(4+)?
The canonical SMILES for tetrakis((Z)-6-methyl-2-oxohept-3-en-4-olate);thorium(4+) is CC(=O)/C=C(\[O-])CC(C)C.CC(=O)/C=C(\[O-])CC(C)C.CC(=O)/C=C(\[O-])CC(C)C.CC(=O)/C=C(\[O-])CC(C)C.[Th+4].
What is the InChIKey of tetrakis((Z)-6-methyl-2-oxohept-3-en-4-olate);thorium(4+)?
The InChIKey is VEKZZIOKVLYEDH-ANYQMRFQSA-J. The full InChI is InChI=1S/4C8H14O2.Th/c4*1-6(2)4-8(10)5-7(3)9;/h4*5-6,10H,4H2,1-3H3;/q;;;;+4/p-4/b4*8-5-;.
What are the key properties of tetrakis((Z)-6-methyl-2-oxohept-3-en-4-olate);thorium(4+)?
tetrakis((Z)-6-methyl-2-oxohept-3-en-4-olate);thorium(4+) has a molecular weight of 796.80 g/mol, XLogP of 3.46, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((Z)-6-methyl-2-oxohept-3-en-4-olate);thorium(4+) is sourced from PubChem (CID 171390168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).