1-Methoxybicyclo(2.2.2)oct-5-en-2-yl methyl ketone

C11H16O2 — CID 117251

IUPAC1-(1-methoxy-2-bicyclo[2.2.2]oct-5-enyl)ethanone
SMILESCC(=O)C1CC2CCC1(C=C2)OC
InChIInChI=1S/C11H16O2/c1-8(12)10-7-9-3-5-11(10,13-2)6-4-9/h3,5,9-10H,4,6-7H2,1-2H3
InChIKeyKJZQUTGGCFVTCY-UHFFFAOYSA-N
MW180.24 g/mol
LogP1.00
Rot. Bonds2

About 1-Methoxybicyclo(2.2.2)oct-5-en-2-yl methyl ketone

1-Methoxybicyclo(2.2.2)oct-5-en-2-yl methyl ketone (PubChem CID 117251) has the molecular formula C11H16O2 and a molecular weight of 180.24 g/mol. Its IUPAC name is 1-(1-methoxy-2-bicyclo[2.2.2]oct-5-enyl)ethanone.

Molecular Properties

Compound Name1-Methoxybicyclo(2.2.2)oct-5-en-2-yl methyl ketone
PubChem CID117251
Molecular FormulaC11H16O2
Molecular Weight180.24 g/mol
Exact Mass180.12
IUPAC Name1-(1-methoxy-2-bicyclo[2.2.2]oct-5-enyl)ethanone
SMILESCC(=O)C1CC2CCC1(C=C2)OC
InChIInChI=1S/C11H16O2/c1-8(12)10-7-9-3-5-11(10,13-2)6-4-9/h3,5,9-10H,4,6-7H2,1-2H3
InChIKeyKJZQUTGGCFVTCY-UHFFFAOYSA-N
XLogP1.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity257

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.24
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Methoxy-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 377227
Zosteropenilline B
CID 139590438
Zosteropenilline C
CID 139590439
Zosteropenilline D
CID 139590440
1,4-Ethanonaphthalene-5,8-dione, 1,4,4a,8a-tetrahydro-1-methoxy-
CID 341704
Methyl 1-methoxybicyclo(2.2.2)oct-5-ene-2-carboxylate
CID 2724151
1-Methoxy-5-methylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 357748
1-Methoxybicyclo[2.2.2]oct-5-ene-2-carbaldehyde
CID 21885698
(1R,2S,4S)-1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2-carbaldehyde
CID 134860105
(4aS,8R,8aS)-8-methoxy-8a-methyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one
CID 134979368
methyl (1S,2R,4R)-1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 736039
Subnudatone B
CID 156582395

Frequently Asked Questions

What is the IUPAC name of 1-Methoxybicyclo(2.2.2)oct-5-en-2-yl methyl ketone?
The IUPAC name of 1-Methoxybicyclo(2.2.2)oct-5-en-2-yl methyl ketone (CID 117251) is 1-(1-methoxy-2-bicyclo[2.2.2]oct-5-enyl)ethanone.
What is the SMILES notation for 1-Methoxybicyclo(2.2.2)oct-5-en-2-yl methyl ketone?
The canonical SMILES for 1-Methoxybicyclo(2.2.2)oct-5-en-2-yl methyl ketone is CC(=O)C1CC2CCC1(C=C2)OC.
What is the InChIKey of 1-Methoxybicyclo(2.2.2)oct-5-en-2-yl methyl ketone?
The InChIKey is KJZQUTGGCFVTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-8(12)10-7-9-3-5-11(10,13-2)6-4-9/h3,5,9-10H,4,6-7H2,1-2H3.
What are the key properties of 1-Methoxybicyclo(2.2.2)oct-5-en-2-yl methyl ketone?
1-Methoxybicyclo(2.2.2)oct-5-en-2-yl methyl ketone has a molecular weight of 180.24 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Methoxybicyclo(2.2.2)oct-5-en-2-yl methyl ketone is sourced from PubChem (CID 117251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).