tris(4-hydroxypent-3-en-2-one);thulium;hydrate

C15H26O7Tm — CID 146157253

IUPACtris(4-hydroxypent-3-en-2-one);thulium;hydrate
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.O.[Tm]
InChIInChI=1S/3C5H8O2.H2O.Tm/c3*1-4(6)3-5(2)7;;/h3*3,6H,1-2H3;1H2;
InChIKeyCIFWQYBVUMNBGO-UHFFFAOYSA-N
MW487.30 g/mol
LogP2.29
Rot. Bonds3

About tris(4-hydroxypent-3-en-2-one);thulium;hydrate

tris(4-hydroxypent-3-en-2-one);thulium;hydrate (PubChem CID 146157253) has the molecular formula C15H26O7Tm and a molecular weight of 487.30 g/mol. Its IUPAC name is tris(4-hydroxypent-3-en-2-one);thulium;hydrate.

Molecular Properties

Compound Nametris(4-hydroxypent-3-en-2-one);thulium;hydrate
PubChem CID146157253
Molecular FormulaC15H26O7Tm
Molecular Weight487.30 g/mol
Exact Mass487.10
IUPAC Nametris(4-hydroxypent-3-en-2-one);thulium;hydrate
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.O.[Tm]
InChIInChI=1S/3C5H8O2.H2O.Tm/c3*1-4(6)3-5(2)7;;/h3*3,6H,1-2H3;1H2;
InChIKeyCIFWQYBVUMNBGO-UHFFFAOYSA-N
XLogP2.29
TPSA143.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.30
LogP ≤ 52.29
H-Bond Donors ≤ 53
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

tris(4-hydroxypent-3-en-2-one);thulium
CID 175647568
tris((Z)-4-hydroxypent-3-en-2-one);thulium
CID 131701275
copper;(Z)-4-hydroxypent-3-en-2-one;hydrate
CID 87530564
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CID 164687665
tris((Z)-4-hydroxypent-3-en-2-one);terbium;hydrate
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pentakis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;iron
CID 176885193
4-hydroxypent-3-en-2-one;titanium
CID 162678859
europium;tris(4-hydroxypent-3-en-2-one)
CID 3566312
bis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;manganese
CID 71311349
tetrakis(4-hydroxypent-3-en-2-one);thorium
CID 50912505
hafnium;tetrakis((Z)-4-hydroxypent-3-en-2-one)
CID 11330624
tris((Z)-4-hydroxypent-3-en-2-one);ruthenium
CID 5364023

Frequently Asked Questions

What is the IUPAC name of tris(4-hydroxypent-3-en-2-one);thulium;hydrate?
The IUPAC name of tris(4-hydroxypent-3-en-2-one);thulium;hydrate (CID 146157253) is tris(4-hydroxypent-3-en-2-one);thulium;hydrate.
What is the SMILES notation for tris(4-hydroxypent-3-en-2-one);thulium;hydrate?
The canonical SMILES for tris(4-hydroxypent-3-en-2-one);thulium;hydrate is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.O.[Tm].
What is the InChIKey of tris(4-hydroxypent-3-en-2-one);thulium;hydrate?
The InChIKey is CIFWQYBVUMNBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C5H8O2.H2O.Tm/c3*1-4(6)3-5(2)7;;/h3*3,6H,1-2H3;1H2;.
What are the key properties of tris(4-hydroxypent-3-en-2-one);thulium;hydrate?
tris(4-hydroxypent-3-en-2-one);thulium;hydrate has a molecular weight of 487.30 g/mol, XLogP of 2.29, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-hydroxypent-3-en-2-one);thulium;hydrate is sourced from PubChem (CID 146157253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).