tris((Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);thulium

C33H60O6Tm — CID 6157080

IUPACtris((Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);thulium
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[Tm]
InChIInChI=1S/3C11H20O2.Tm/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;/b3*8-7-;
InChIKeyWBHFLBDKCXLASC-LWTKGLMZSA-N
MW721.77 g/mol
LogP9.27
Rot. Bonds3

About tris((Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);thulium

tris((Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);thulium (PubChem CID 6157080) has the molecular formula C33H60O6Tm and a molecular weight of 721.77 g/mol. Its IUPAC name is tris((Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);thulium.

Molecular Properties

Compound Nametris((Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);thulium
PubChem CID6157080
Molecular FormulaC33H60O6Tm
Molecular Weight721.77 g/mol
Exact Mass721.37
IUPAC Nametris((Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);thulium
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[Tm]
InChIInChI=1S/3C11H20O2.Tm/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;/b3*8-7-;
InChIKeyWBHFLBDKCXLASC-LWTKGLMZSA-N
XLogP9.27
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.77
LogP ≤ 59.27
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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Frequently Asked Questions

What is the IUPAC name of tris((Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);thulium?
The IUPAC name of tris((Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);thulium (CID 6157080) is tris((Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);thulium.
What is the SMILES notation for tris((Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);thulium?
The canonical SMILES for tris((Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);thulium is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[Tm].
What is the InChIKey of tris((Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);thulium?
The InChIKey is WBHFLBDKCXLASC-LWTKGLMZSA-N. The full InChI is InChI=1S/3C11H20O2.Tm/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;/b3*8-7-;.
What are the key properties of tris((Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);thulium?
tris((Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);thulium has a molecular weight of 721.77 g/mol, XLogP of 9.27, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris((Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);thulium is sourced from PubChem (CID 6157080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).