2,2,6-trimethyltricyclo[4.3.0.01,3]non-4-en-7-one

C12H16O — CID 577061

IUPAC2,2,6-trimethyltricyclo[4.3.0.01,3]non-4-en-7-one
SMILESCC12C=CC3C(C)(C)C31CCC2=O
InChIInChI=1S/C12H16O/c1-10(2)8-4-6-11(3)9(13)5-7-12(8,10)11/h4,6,8H,5,7H2,1-3H3
InChIKeyKWFCZMCFCFEYOP-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.57
Rot. Bonds

About 2,2,6-trimethyltricyclo[4.3.0.01,3]non-4-en-7-one

2,2,6-trimethyltricyclo[4.3.0.01,3]non-4-en-7-one (PubChem CID 577061) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 2,2,6-trimethyltricyclo[4.3.0.01,3]non-4-en-7-one.

Molecular Properties

Compound Name2,2,6-trimethyltricyclo[4.3.0.01,3]non-4-en-7-one
PubChem CID577061
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name2,2,6-trimethyltricyclo[4.3.0.01,3]non-4-en-7-one
SMILESCC12C=CC3C(C)(C)C31CCC2=O
InChIInChI=1S/C12H16O/c1-10(2)8-4-6-11(3)9(13)5-7-12(8,10)11/h4,6,8H,5,7H2,1-3H3
InChIKeyKWFCZMCFCFEYOP-UHFFFAOYSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.57
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 2,2,6-trimethyltricyclo[4.3.0.01,3]non-4-en-7-one?
The IUPAC name of 2,2,6-trimethyltricyclo[4.3.0.01,3]non-4-en-7-one (CID 577061) is 2,2,6-trimethyltricyclo[4.3.0.01,3]non-4-en-7-one.
What is the SMILES notation for 2,2,6-trimethyltricyclo[4.3.0.01,3]non-4-en-7-one?
The canonical SMILES for 2,2,6-trimethyltricyclo[4.3.0.01,3]non-4-en-7-one is CC12C=CC3C(C)(C)C31CCC2=O.
What is the InChIKey of 2,2,6-trimethyltricyclo[4.3.0.01,3]non-4-en-7-one?
The InChIKey is KWFCZMCFCFEYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-10(2)8-4-6-11(3)9(13)5-7-12(8,10)11/h4,6,8H,5,7H2,1-3H3.
What are the key properties of 2,2,6-trimethyltricyclo[4.3.0.01,3]non-4-en-7-one?
2,2,6-trimethyltricyclo[4.3.0.01,3]non-4-en-7-one has a molecular weight of 176.26 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyltricyclo[4.3.0.01,3]non-4-en-7-one is sourced from PubChem (CID 577061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).