2,2,6,6-tetramethylhept-4-en-3-one

C11H20O — CID 23392621

IUPAC2,2,6,6-tetramethylhept-4-en-3-one
SMILESCC(C)(C)C=CC(=O)C(C)(C)C
InChIInChI=1S/C11H20O/c1-10(2,3)8-7-9(12)11(4,5)6/h7-8H,1-6H3
InChIKeyJRTSXIAOCFBBPE-UHFFFAOYSA-N
MW168.28 g/mol
LogP3.20
Rot. Bonds1

About 2,2,6,6-tetramethylhept-4-en-3-one

2,2,6,6-tetramethylhept-4-en-3-one (PubChem CID 23392621) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 2,2,6,6-tetramethylhept-4-en-3-one.

Molecular Properties

Compound Name2,2,6,6-tetramethylhept-4-en-3-one
PubChem CID23392621
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name2,2,6,6-tetramethylhept-4-en-3-one
SMILESCC(C)(C)C=CC(=O)C(C)(C)C
InChIInChI=1S/C11H20O/c1-10(2,3)8-7-9(12)11(4,5)6/h7-8H,1-6H3
InChIKeyJRTSXIAOCFBBPE-UHFFFAOYSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-tetramethylhept-4-en-3-one?
The IUPAC name of 2,2,6,6-tetramethylhept-4-en-3-one (CID 23392621) is 2,2,6,6-tetramethylhept-4-en-3-one.
What is the SMILES notation for 2,2,6,6-tetramethylhept-4-en-3-one?
The canonical SMILES for 2,2,6,6-tetramethylhept-4-en-3-one is CC(C)(C)C=CC(=O)C(C)(C)C.
What is the InChIKey of 2,2,6,6-tetramethylhept-4-en-3-one?
The InChIKey is JRTSXIAOCFBBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-10(2,3)8-7-9(12)11(4,5)6/h7-8H,1-6H3.
What are the key properties of 2,2,6,6-tetramethylhept-4-en-3-one?
2,2,6,6-tetramethylhept-4-en-3-one has a molecular weight of 168.28 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetramethylhept-4-en-3-one is sourced from PubChem (CID 23392621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).