(1S,4R)-6-[(E)-2-methoxyethenyl]-1,3,3-trimethylbicyclo[2.2.2]octan-2-one

C14H22O2 — CID 10561003

IUPAC(1S,4R)-6-[(E)-2-methoxyethenyl]-1,3,3-trimethylbicyclo[2.2.2]octan-2-one
SMILESCO/C=C/C1C[C@H]2CC[C@]1(C)C(=O)C2(C)C
InChIInChI=1S/C14H22O2/c1-13(2)10-5-7-14(3,12(13)15)11(9-10)6-8-16-4/h6,8,10-11H,5,7,9H2,1-4H3/b8-6+/t10-,11?,14+/m1/s1
InChIKeyKMNONDLXXKIVPK-FKGUJTNBSA-N
MW222.33 g/mol
LogP3.18
Rot. Bonds2

About (1S,4R)-6-[(E)-2-methoxyethenyl]-1,3,3-trimethylbicyclo[2.2.2]octan-2-one

(1S,4R)-6-[(E)-2-methoxyethenyl]-1,3,3-trimethylbicyclo[2.2.2]octan-2-one (PubChem CID 10561003) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (1S,4R)-6-[(E)-2-methoxyethenyl]-1,3,3-trimethylbicyclo[2.2.2]octan-2-one.

Molecular Properties

Compound Name(1S,4R)-6-[(E)-2-methoxyethenyl]-1,3,3-trimethylbicyclo[2.2.2]octan-2-one
PubChem CID10561003
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(1S,4R)-6-[(E)-2-methoxyethenyl]-1,3,3-trimethylbicyclo[2.2.2]octan-2-one
SMILESCO/C=C/C1C[C@H]2CC[C@]1(C)C(=O)C2(C)C
InChIInChI=1S/C14H22O2/c1-13(2)10-5-7-14(3,12(13)15)11(9-10)6-8-16-4/h6,8,10-11H,5,7,9H2,1-4H3/b8-6+/t10-,11?,14+/m1/s1
InChIKeyKMNONDLXXKIVPK-FKGUJTNBSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-3,3-dimethylbicyclo[2.2.2]octan-2-one
CID 14023804
(1R,4S)-1-[(Z)-2-methoxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 95565461
(1S,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
CID 6560191
1,3,3-trimethyl-6-[2-(oxan-2-yloxy)but-3-en-2-yl]bicyclo[2.2.2]octan-2-one
CID 70570700
2-[(E)-2-methoxyethenyl]cyclopropan-1-one
CID 170554718
5-[(E)-2-methoxyethenyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 14978498
(1R,4R,7R)-7-bromo-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
CID 101256815
(1S,4R)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
CID 50897820
(1S,2R,4R)-1-[[(1E,3E)-4-methoxybuta-1,3-dienyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 102518557
(1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one
CID 98049650
N-[(1R,4R)-3,3-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]propanamide
CID 101125518
7,7-dimethyl-1-(methylperoxysulfanylmethyl)bicyclo[2.2.1]heptan-2-one
CID 90381227

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-6-[(E)-2-methoxyethenyl]-1,3,3-trimethylbicyclo[2.2.2]octan-2-one?
The IUPAC name of (1S,4R)-6-[(E)-2-methoxyethenyl]-1,3,3-trimethylbicyclo[2.2.2]octan-2-one (CID 10561003) is (1S,4R)-6-[(E)-2-methoxyethenyl]-1,3,3-trimethylbicyclo[2.2.2]octan-2-one.
What is the SMILES notation for (1S,4R)-6-[(E)-2-methoxyethenyl]-1,3,3-trimethylbicyclo[2.2.2]octan-2-one?
The canonical SMILES for (1S,4R)-6-[(E)-2-methoxyethenyl]-1,3,3-trimethylbicyclo[2.2.2]octan-2-one is CO/C=C/C1C[C@H]2CC[C@]1(C)C(=O)C2(C)C.
What is the InChIKey of (1S,4R)-6-[(E)-2-methoxyethenyl]-1,3,3-trimethylbicyclo[2.2.2]octan-2-one?
The InChIKey is KMNONDLXXKIVPK-FKGUJTNBSA-N. The full InChI is InChI=1S/C14H22O2/c1-13(2)10-5-7-14(3,12(13)15)11(9-10)6-8-16-4/h6,8,10-11H,5,7,9H2,1-4H3/b8-6+/t10-,11?,14+/m1/s1.
What are the key properties of (1S,4R)-6-[(E)-2-methoxyethenyl]-1,3,3-trimethylbicyclo[2.2.2]octan-2-one?
(1S,4R)-6-[(E)-2-methoxyethenyl]-1,3,3-trimethylbicyclo[2.2.2]octan-2-one has a molecular weight of 222.33 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-6-[(E)-2-methoxyethenyl]-1,3,3-trimethylbicyclo[2.2.2]octan-2-one is sourced from PubChem (CID 10561003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).