(1S,4S)-1-tert-butyl-5-methylbicyclo[2.2.2]oct-5-en-2-one

C13H20O — CID 134987387

IUPAC(1S,4S)-1-tert-butyl-5-methylbicyclo[2.2.2]oct-5-en-2-one
SMILESCC1=C[C@]2(C(C)(C)C)CC[C@H]1CC2=O
InChIInChI=1S/C13H20O/c1-9-8-13(12(2,3)4)6-5-10(9)7-11(13)14/h8,10H,5-7H2,1-4H3/t10-,13+/m0/s1
InChIKeyVJFKDAFJPFFUFF-GXFFZTMASA-N
MW192.30 g/mol
LogP3.35
Rot. Bonds

About (1S,4S)-1-tert-butyl-5-methylbicyclo[2.2.2]oct-5-en-2-one

(1S,4S)-1-tert-butyl-5-methylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 134987387) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (1S,4S)-1-tert-butyl-5-methylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,4S)-1-tert-butyl-5-methylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID134987387
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(1S,4S)-1-tert-butyl-5-methylbicyclo[2.2.2]oct-5-en-2-one
SMILESCC1=C[C@]2(C(C)(C)C)CC[C@H]1CC2=O
InChIInChI=1S/C13H20O/c1-9-8-13(12(2,3)4)6-5-10(9)7-11(13)14/h8,10H,5-7H2,1-4H3/t10-,13+/m0/s1
InChIKeyVJFKDAFJPFFUFF-GXFFZTMASA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 134981611
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CID 134875418
2-tert-butyl-4-(4,4-dimethylcyclohexyl)-1-methylanthracene
CID 155760218
1,3,3-trimethyl-6-nitrosocyclohexene
CID 56626859
6,8-dimethylbicyclo[4.3.1]dec-7-en-10-one
CID 130037349
(4S,4aS,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-1-one
CID 164628195
1,5,9-trimethyltricyclo[6.2.2.02,6]dodec-9-ene
CID 25203405
4,5-ditert-butylcyclohex-2-en-1-one
CID 58849833
(1S,4R)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one
CID 11423597
(1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one
CID 131025350
6-methyl-1,2,3,3a,4,7a-hexahydroindol-5-one
CID 123657299
1-(4,4-dimethylcyclohexyl)-4-fluoro-2-methylbenzene
CID 177192416

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1-tert-butyl-5-methylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,4S)-1-tert-butyl-5-methylbicyclo[2.2.2]oct-5-en-2-one (CID 134987387) is (1S,4S)-1-tert-butyl-5-methylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1S,4S)-1-tert-butyl-5-methylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,4S)-1-tert-butyl-5-methylbicyclo[2.2.2]oct-5-en-2-one is CC1=C[C@]2(C(C)(C)C)CC[C@H]1CC2=O.
What is the InChIKey of (1S,4S)-1-tert-butyl-5-methylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is VJFKDAFJPFFUFF-GXFFZTMASA-N. The full InChI is InChI=1S/C13H20O/c1-9-8-13(12(2,3)4)6-5-10(9)7-11(13)14/h8,10H,5-7H2,1-4H3/t10-,13+/m0/s1.
What are the key properties of (1S,4S)-1-tert-butyl-5-methylbicyclo[2.2.2]oct-5-en-2-one?
(1S,4S)-1-tert-butyl-5-methylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 192.30 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1-tert-butyl-5-methylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 134987387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).