1-methoxy-4-(2-methoxyethyl)bicyclo[2.2.2]oct-5-en-2-one

C12H18O3 — CID 579769

IUPAC1-methoxy-4-(2-methoxyethyl)bicyclo[2.2.2]oct-5-en-2-one
SMILESCOCCC12C=CC(OC)(CC1)C(=O)C2
InChIInChI=1S/C12H18O3/c1-14-8-7-11-3-5-12(15-2,6-4-11)10(13)9-11/h3,5H,4,6-9H2,1-2H3
InChIKeyYYTHBEPDLUPSMG-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.72
Rot. Bonds4

About 1-methoxy-4-(2-methoxyethyl)bicyclo[2.2.2]oct-5-en-2-one

1-methoxy-4-(2-methoxyethyl)bicyclo[2.2.2]oct-5-en-2-one (PubChem CID 579769) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 1-methoxy-4-(2-methoxyethyl)bicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name1-methoxy-4-(2-methoxyethyl)bicyclo[2.2.2]oct-5-en-2-one
PubChem CID579769
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name1-methoxy-4-(2-methoxyethyl)bicyclo[2.2.2]oct-5-en-2-one
SMILESCOCCC12C=CC(OC)(CC1)C(=O)C2
InChIInChI=1S/C12H18O3/c1-14-8-7-11-3-5-12(15-2,6-4-11)10(13)9-11/h3,5H,4,6-9H2,1-2H3
InChIKeyYYTHBEPDLUPSMG-UHFFFAOYSA-N
XLogP1.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-methoxy-4-(2-methoxyethyl)bicyclo[2.2.2]oct-5-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Methoxy-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 377227
1-Methoxybicyclo[2.2.2]oct-5-en-2-one
CID 377223
(1R,4S)-1-methoxybicyclo[2.2.2]oct-5-en-2-one
CID 11286573
1-Methoxy-4-methylbicyclo[2.2.2]oct-5-en-2-one
CID 12614041
4-Methoxy-1-methylbicyclo[2.2.2]oct-5-en-2-one
CID 13572564
1-Methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
CID 12614044
7-Methoxytricyclo[5.2.2.01,5]undec-5-en-8-one
CID 14270735
Cyclohexyl-(1-methoxycyclohexa-2,5-dien-1-yl)methanone;1-(1-methoxy-2-methylcyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one
CID 174733602
(1S,3S,4S)-1-methoxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
CID 10856313
(1R,8S)-8-methoxytricyclo[6.2.2.01,6]dodec-6-en-9-one
CID 10889056
(1S,4S)-1-methoxy-3,3-bis(prop-2-enyl)bicyclo[2.2.2]oct-5-en-2-one
CID 10889786
(1R,4S)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
CID 10953888

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-(2-methoxyethyl)bicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of 1-methoxy-4-(2-methoxyethyl)bicyclo[2.2.2]oct-5-en-2-one (CID 579769) is 1-methoxy-4-(2-methoxyethyl)bicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for 1-methoxy-4-(2-methoxyethyl)bicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for 1-methoxy-4-(2-methoxyethyl)bicyclo[2.2.2]oct-5-en-2-one is COCCC12C=CC(OC)(CC1)C(=O)C2.
What is the InChIKey of 1-methoxy-4-(2-methoxyethyl)bicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is YYTHBEPDLUPSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-14-8-7-11-3-5-12(15-2,6-4-11)10(13)9-11/h3,5H,4,6-9H2,1-2H3.
What are the key properties of 1-methoxy-4-(2-methoxyethyl)bicyclo[2.2.2]oct-5-en-2-one?
1-methoxy-4-(2-methoxyethyl)bicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 210.27 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-(2-methoxyethyl)bicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 579769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).