(1S,4R)-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C11H16O — CID 11084219

IUPAC(1S,4R)-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESC=C[C@]12CC[C@H](CC1=O)C2(C)C
InChIInChI=1S/C11H16O/c1-4-11-6-5-8(7-9(11)12)10(11,2)3/h4,8H,1,5-7H2,2-3H3/t8-,11+/m1/s1
InChIKeyUEVFTEJYOXJPNL-KCJUWKMLSA-N
MW164.25 g/mol
LogP2.57
Rot. Bonds1

About (1S,4R)-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one

(1S,4R)-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 11084219) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (1S,4R)-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID11084219
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(1S,4R)-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESC=C[C@]12CC[C@H](CC1=O)C2(C)C
InChIInChI=1S/C11H16O/c1-4-11-6-5-8(7-9(11)12)10(11,2)3/h4,8H,1,5-7H2,2-3H3/t8-,11+/m1/s1
InChIKeyUEVFTEJYOXJPNL-KCJUWKMLSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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'}

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Related Compounds

(1R,4S)-1-[(Z)-2-methoxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 95565461
7,7-dimethyl-1-[(Z)-2-phenylethenyl]bicyclo[2.2.1]heptan-2-one
CID 135289881
7,7-dimethyl-1-[(E)-2-phenylprop-1-enyl]bicyclo[2.2.1]heptan-2-one
CID 22899559
sulfane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 174955464
4-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]benzenesulfonic acid
CID 54455973
4-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]benzenesulfonic acid
CID 21465772
methanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 19002656
1,7-dimethyl-7-(trideuteriomethyl)bicyclo[2.2.1]heptan-2-one
CID 170691417
(1R,4S)-7,7-dimethyl-1-propan-2-ylbicyclo[2.2.1]heptan-2-one
CID 129386391
sulfuryl dichloride;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 18963492
1-[3-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)propyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 122603320
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;urea
CID 162060866

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 11084219) is (1S,4R)-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one is C=C[C@]12CC[C@H](CC1=O)C2(C)C.
What is the InChIKey of (1S,4R)-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is UEVFTEJYOXJPNL-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H16O/c1-4-11-6-5-8(7-9(11)12)10(11,2)3/h4,8H,1,5-7H2,2-3H3/t8-,11+/m1/s1.
What are the key properties of (1S,4R)-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1S,4R)-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 164.25 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 11084219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).