tetrakis(4-hydroxypent-3-en-2-one);thorium

C20H32O8Th — CID 50912505

IUPACtetrakis(4-hydroxypent-3-en-2-one);thorium
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[Th]
InChIInChI=1S/4C5H8O2.Th/c4*1-4(6)3-5(2)7;/h4*3,6H,1-2H3;
InChIKeyFJSDGIUVZFHMSH-UHFFFAOYSA-N
MW632.51 g/mol
LogP4.15
Rot. Bonds4

About tetrakis(4-hydroxypent-3-en-2-one);thorium

tetrakis(4-hydroxypent-3-en-2-one);thorium (PubChem CID 50912505) has the molecular formula C20H32O8Th and a molecular weight of 632.51 g/mol. Its IUPAC name is tetrakis(4-hydroxypent-3-en-2-one);thorium.

Molecular Properties

Compound Nametetrakis(4-hydroxypent-3-en-2-one);thorium
PubChem CID50912505
Molecular FormulaC20H32O8Th
Molecular Weight632.51 g/mol
Exact Mass632.25
IUPAC Nametetrakis(4-hydroxypent-3-en-2-one);thorium
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[Th]
InChIInChI=1S/4C5H8O2.Th/c4*1-4(6)3-5(2)7;/h4*3,6H,1-2H3;
InChIKeyFJSDGIUVZFHMSH-UHFFFAOYSA-N
XLogP4.15
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.51
LogP ≤ 54.15
H-Bond Donors ≤ 54
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

pentakis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;iron
CID 176885193
hafnium;tetrakis((E)-4-hydroxypent-3-en-2-one)
CID 53393529
tris(4-hydroxypent-3-en-2-one);thulium
CID 175647568
hafnium;tetrakis((Z)-4-hydroxypent-3-en-2-one)
CID 11330624
tris((Z)-4-hydroxypent-3-en-2-one);ruthenium
CID 5364023
cobalt;tris((E)-4-hydroxypent-3-en-2-one)
CID 11100361
bis((Z)-4-hydroxypent-3-en-2-one);rhodium
CID 11358512
CID 6826582
CID 6826582
CID 10892468
CID 10892468
4-hydroxypent-3-en-2-one;titanium
CID 162678859
bis((Z)-4-hydroxypent-3-en-2-one);nickel
CID 5359853
tris((Z)-4-hydroxypent-3-en-2-one);manganese(3+)
CID 6477710

Frequently Asked Questions

What is the IUPAC name of tetrakis(4-hydroxypent-3-en-2-one);thorium?
The IUPAC name of tetrakis(4-hydroxypent-3-en-2-one);thorium (CID 50912505) is tetrakis(4-hydroxypent-3-en-2-one);thorium.
What is the SMILES notation for tetrakis(4-hydroxypent-3-en-2-one);thorium?
The canonical SMILES for tetrakis(4-hydroxypent-3-en-2-one);thorium is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[Th].
What is the InChIKey of tetrakis(4-hydroxypent-3-en-2-one);thorium?
The InChIKey is FJSDGIUVZFHMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/4C5H8O2.Th/c4*1-4(6)3-5(2)7;/h4*3,6H,1-2H3;.
What are the key properties of tetrakis(4-hydroxypent-3-en-2-one);thorium?
tetrakis(4-hydroxypent-3-en-2-one);thorium has a molecular weight of 632.51 g/mol, XLogP of 4.15, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-hydroxypent-3-en-2-one);thorium is sourced from PubChem (CID 50912505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).