2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate

C11H19O2- — CID 4134279

IUPAC2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate
SMILESCC(C)(C)C(=O)C=C([O-])C(C)(C)C
InChIInChI=1S/C11H20O2/c1-10(2,3)8(12)7-9(13)11(4,5)6/h7,12H,1-6H3/p-1
InChIKeySOZFXLUMSLXZFW-UHFFFAOYSA-M
MW183.27 g/mol
LogP1.89
Rot. Bonds1

About 2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate

2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate (PubChem CID 4134279) has the molecular formula C11H19O2- and a molecular weight of 183.27 g/mol. Its IUPAC name is 2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate.

Molecular Properties

Compound Name2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate
PubChem CID4134279
Molecular FormulaC11H19O2-
Molecular Weight183.27 g/mol
Exact Mass183.14
IUPAC Name2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate
SMILESCC(C)(C)C(=O)C=C([O-])C(C)(C)C
InChIInChI=1S/C11H20O2/c1-10(2,3)8(12)7-9(13)11(4,5)6/h7,12H,1-6H3/p-1
InChIKeySOZFXLUMSLXZFW-UHFFFAOYSA-M
XLogP1.89
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.27
LogP ≤ 51.89
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 2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate?
The IUPAC name of 2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate (CID 4134279) is 2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate.
What is the SMILES notation for 2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate?
The canonical SMILES for 2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate is CC(C)(C)C(=O)C=C([O-])C(C)(C)C.
What is the InChIKey of 2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate?
The InChIKey is SOZFXLUMSLXZFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H20O2/c1-10(2,3)8(12)7-9(13)11(4,5)6/h7,12H,1-6H3/p-1.
What are the key properties of 2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate?
2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate has a molecular weight of 183.27 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate is sourced from PubChem (CID 4134279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).