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

C11H19O2- — CID 6018214

IUPAC(Z)-2,2,6,6-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/b8-7-
InChIKeySOZFXLUMSLXZFW-FPLPWBNLSA-M
MW183.27 g/mol
LogP1.89
Rot. Bonds1

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

(Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate (PubChem CID 6018214) has the molecular formula C11H19O2- and a molecular weight of 183.27 g/mol. Its IUPAC name is (Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate.

Molecular Properties

Compound Name(Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate
PubChem CID6018214
Molecular FormulaC11H19O2-
Molecular Weight183.27 g/mol
Exact Mass183.14
IUPAC Name(Z)-2,2,6,6-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/b8-7-
InChIKeySOZFXLUMSLXZFW-FPLPWBNLSA-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 (Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate?
The IUPAC name of (Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate (CID 6018214) is (Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate.
What is the SMILES notation for (Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate?
The canonical SMILES for (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.
What is the InChIKey of (Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate?
The InChIKey is SOZFXLUMSLXZFW-FPLPWBNLSA-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/b8-7-.
What are the key properties of (Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate?
(Z)-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 (Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate is sourced from PubChem (CID 6018214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).