(1R,5R)-2,4,4-trimethylbicyclo[3.2.1]oct-2-en-6-one

C11H16O — CID 134981611

IUPAC(1R,5R)-2,4,4-trimethylbicyclo[3.2.1]oct-2-en-6-one
SMILESCC1=CC(C)(C)[C@H]2C[C@@H]1CC2=O
InChIInChI=1S/C11H16O/c1-7-6-11(2,3)9-4-8(7)5-10(9)12/h6,8-9H,4-5H2,1-3H3/t8-,9+/m1/s1
InChIKeyIIQUCCBJSVFPHT-BDAKNGLRSA-N
MW164.25 g/mol
LogP2.57
Rot. Bonds

About (1R,5R)-2,4,4-trimethylbicyclo[3.2.1]oct-2-en-6-one

(1R,5R)-2,4,4-trimethylbicyclo[3.2.1]oct-2-en-6-one (PubChem CID 134981611) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (1R,5R)-2,4,4-trimethylbicyclo[3.2.1]oct-2-en-6-one.

Molecular Properties

Compound Name(1R,5R)-2,4,4-trimethylbicyclo[3.2.1]oct-2-en-6-one
PubChem CID134981611
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(1R,5R)-2,4,4-trimethylbicyclo[3.2.1]oct-2-en-6-one
SMILESCC1=CC(C)(C)[C@H]2C[C@@H]1CC2=O
InChIInChI=1S/C11H16O/c1-7-6-11(2,3)9-4-8(7)5-10(9)12/h6,8-9H,4-5H2,1-3H3/t8-,9+/m1/s1
InChIKeyIIQUCCBJSVFPHT-BDAKNGLRSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,5R)-2,4,4-trimethylbicyclo[3.2.1]oct-2-en-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

alpha-Damascone
CID 520506
Nerone
CID 35785
Dihydro-alpha-ionone
CID 35821
Solavetivone
CID 442399
Ethanone, 1-(4,7,7-trimethylbicyclo[4.1.0]hept-4-en-3-yl)-
CID 44079
2-(2-(4-Methylcyclohex-3-en-1-yl)propyl)cyclopentan-1-one
CID 175661
beta-Vetivone
CID 442406
1,4,4,7a-Tetramethyl-1,4,5,7a-tetrahydro-2H-inden-2-one
CID 85517881
(-)-Acorenone
CID 12480741
2-Isopropenyl-6,10-dimethylspiro[4.5]dec-6-en-8-one
CID 521550
Npc246622
CID 573024
4,7,7-Trimethylbicyclo(4.1.0)hept-3-en-2-one
CID 13502875

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-2,4,4-trimethylbicyclo[3.2.1]oct-2-en-6-one?
The IUPAC name of (1R,5R)-2,4,4-trimethylbicyclo[3.2.1]oct-2-en-6-one (CID 134981611) is (1R,5R)-2,4,4-trimethylbicyclo[3.2.1]oct-2-en-6-one.
What is the SMILES notation for (1R,5R)-2,4,4-trimethylbicyclo[3.2.1]oct-2-en-6-one?
The canonical SMILES for (1R,5R)-2,4,4-trimethylbicyclo[3.2.1]oct-2-en-6-one is CC1=CC(C)(C)[C@H]2C[C@@H]1CC2=O.
What is the InChIKey of (1R,5R)-2,4,4-trimethylbicyclo[3.2.1]oct-2-en-6-one?
The InChIKey is IIQUCCBJSVFPHT-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H16O/c1-7-6-11(2,3)9-4-8(7)5-10(9)12/h6,8-9H,4-5H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of (1R,5R)-2,4,4-trimethylbicyclo[3.2.1]oct-2-en-6-one?
(1R,5R)-2,4,4-trimethylbicyclo[3.2.1]oct-2-en-6-one has a molecular weight of 164.25 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 (1R,5R)-2,4,4-trimethylbicyclo[3.2.1]oct-2-en-6-one is sourced from PubChem (CID 134981611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).