2,2,7,7-tetramethylcyclohept-4-en-1-one

C11H18O — CID 10986628

IUPAC2,2,7,7-tetramethylcyclohept-4-en-1-one
SMILESCC1(C)CC=CCC(C)(C)C1=O
InChIInChI=1S/C11H18O/c1-10(2)7-5-6-8-11(3,4)9(10)12/h5-6H,7-8H2,1-4H3
InChIKeyGRVFDWMKOHJXIW-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.96
Rot. Bonds

About 2,2,7,7-tetramethylcyclohept-4-en-1-one

2,2,7,7-tetramethylcyclohept-4-en-1-one (PubChem CID 10986628) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 2,2,7,7-tetramethylcyclohept-4-en-1-one.

Molecular Properties

Compound Name2,2,7,7-tetramethylcyclohept-4-en-1-one
PubChem CID10986628
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name2,2,7,7-tetramethylcyclohept-4-en-1-one
SMILESCC1(C)CC=CCC(C)(C)C1=O
InChIInChI=1S/C11H18O/c1-10(2)7-5-6-8-11(3,4)9(10)12/h5-6H,7-8H2,1-4H3
InChIKeyGRVFDWMKOHJXIW-UHFFFAOYSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,7,7-tetramethylcyclohept-4-en-1-one?
The IUPAC name of 2,2,7,7-tetramethylcyclohept-4-en-1-one (CID 10986628) is 2,2,7,7-tetramethylcyclohept-4-en-1-one.
What is the SMILES notation for 2,2,7,7-tetramethylcyclohept-4-en-1-one?
The canonical SMILES for 2,2,7,7-tetramethylcyclohept-4-en-1-one is CC1(C)CC=CCC(C)(C)C1=O.
What is the InChIKey of 2,2,7,7-tetramethylcyclohept-4-en-1-one?
The InChIKey is GRVFDWMKOHJXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-10(2)7-5-6-8-11(3,4)9(10)12/h5-6H,7-8H2,1-4H3.
What are the key properties of 2,2,7,7-tetramethylcyclohept-4-en-1-one?
2,2,7,7-tetramethylcyclohept-4-en-1-one has a molecular weight of 166.26 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7,7-tetramethylcyclohept-4-en-1-one is sourced from PubChem (CID 10986628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).