4,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one

C11H16O — CID 130036358

IUPAC4,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
SMILESCC1=CC(=O)C2CCC1C2(C)C
InChIInChI=1S/C11H16O/c1-7-6-10(12)9-5-4-8(7)11(9,2)3/h6,8-9H,4-5H2,1-3H3
InChIKeyCGMICGOGCHIVBQ-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.57
Rot. Bonds

About 4,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one

4,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one (PubChem CID 130036358) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 4,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name4,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
PubChem CID130036358
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name4,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
SMILESCC1=CC(=O)C2CCC1C2(C)C
InChIInChI=1S/C11H16O/c1-7-6-10(12)9-5-4-8(7)11(9,2)3/h6,8-9H,4-5H2,1-3H3
InChIKeyCGMICGOGCHIVBQ-UHFFFAOYSA-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

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Related Compounds

(5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 88978622
(1S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 6973629
bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol);bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one)
CID 70607501
(1S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
CID 98048147
(3aS,6aR)-3,5,5-trimethyl-3a,4,6,6a-tetrahydropentalen-1-one
CID 101187822
(1R,5S)-4-[(E)-2-[(1S,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
CID 10590050
(1S,5S)-2,6,6-trimethyl-4-methylidenebicyclo[3.1.1]hept-2-ene
CID 172625670
(3aR,7aS)-4,4,7-trimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-one
CID 130765269
(6R)-3-methyl-6-[(2R)-2-methyloxiran-2-yl]cyclohex-2-en-1-one
CID 10773377
(4R,4aS,8aR)-4-hydroxy-3,4a,7-trimethyl-4,5,8,8a-tetrahydronaphthalen-1-one
CID 10584407
1-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
CID 162855920
(1R,5R)-2,6,6-trimethyl-4-propan-2-ylidenebicyclo[3.1.1]hept-2-ene
CID 140787972

Frequently Asked Questions

What is the IUPAC name of 4,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of 4,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one (CID 130036358) is 4,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for 4,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for 4,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one is CC1=CC(=O)C2CCC1C2(C)C.
What is the InChIKey of 4,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is CGMICGOGCHIVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-7-6-10(12)9-5-4-8(7)11(9,2)3/h6,8-9H,4-5H2,1-3H3.
What are the key properties of 4,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
4,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-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 4,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 130036358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).