cesium (Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate

C11H19CsO2 — CID 118855955

IUPACcesium (Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate
SMILESCC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.[Cs+]
InChIInChI=1S/C11H20O2.Cs/c1-10(2,3)8(12)7-9(13)11(4,5)6;/h7,12H,1-6H3;/q;+1/p-1/b8-7-;
InChIKeyHDYFAZVDSPIIQS-CFYXSCKTSA-M
MW316.18 g/mol
LogP-1.10
Rot. Bonds1

About cesium (Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate

cesium (Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate (PubChem CID 118855955) has the molecular formula C11H19CsO2 and a molecular weight of 316.18 g/mol. Its IUPAC name is cesium (Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate.

Molecular Properties

Compound Namecesium (Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate
PubChem CID118855955
Molecular FormulaC11H19CsO2
Molecular Weight316.18 g/mol
Exact Mass316.04
IUPAC Namecesium (Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate
SMILESCC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.[Cs+]
InChIInChI=1S/C11H20O2.Cs/c1-10(2,3)8(12)7-9(13)11(4,5)6;/h7,12H,1-6H3;/q;+1/p-1/b8-7-;
InChIKeyHDYFAZVDSPIIQS-CFYXSCKTSA-M
XLogP-1.10
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 5-1.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 cesium (Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate?
The IUPAC name of cesium (Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate (CID 118855955) is cesium (Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate.
What is the SMILES notation for cesium (Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate?
The canonical SMILES for cesium (Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate is CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.[Cs+].
What is the InChIKey of cesium (Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate?
The InChIKey is HDYFAZVDSPIIQS-CFYXSCKTSA-M. The full InChI is InChI=1S/C11H20O2.Cs/c1-10(2,3)8(12)7-9(13)11(4,5)6;/h7,12H,1-6H3;/q;+1/p-1/b8-7-;.
What are the key properties of cesium (Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate?
cesium (Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate has a molecular weight of 316.18 g/mol, XLogP of -1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cesium (Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate is sourced from PubChem (CID 118855955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).