1-methoxy-4-methylbicyclo[3.2.2]nona-3,6-dien-2-one

C11H14O2 — CID 101320307

IUPAC1-methoxy-4-methylbicyclo[3.2.2]nona-3,6-dien-2-one
SMILESCOC12C=CC(CC1)C(C)=CC2=O
InChIInChI=1S/C11H14O2/c1-8-7-10(12)11(13-2)5-3-9(8)4-6-11/h3,5,7,9H,4,6H2,1-2H3
InChIKeyJHOVAQKYZFILSE-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.87
Rot. Bonds1

About 1-methoxy-4-methylbicyclo[3.2.2]nona-3,6-dien-2-one

1-methoxy-4-methylbicyclo[3.2.2]nona-3,6-dien-2-one (PubChem CID 101320307) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 1-methoxy-4-methylbicyclo[3.2.2]nona-3,6-dien-2-one.

Molecular Properties

Compound Name1-methoxy-4-methylbicyclo[3.2.2]nona-3,6-dien-2-one
PubChem CID101320307
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name1-methoxy-4-methylbicyclo[3.2.2]nona-3,6-dien-2-one
SMILESCOC12C=CC(CC1)C(C)=CC2=O
InChIInChI=1S/C11H14O2/c1-8-7-10(12)11(13-2)5-3-9(8)4-6-11/h3,5,7,9H,4,6H2,1-2H3
InChIKeyJHOVAQKYZFILSE-UHFFFAOYSA-N
XLogP1.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.87
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

2-methyl-6-(2-methylcyclohex-2-en-1-yl)-2H-pyran-5-one
CID 14802850
(2R)-2,6,6-trimethyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]pyran-3-one
CID 21778693
1-Methoxybicyclo[3.2.2]non-6-en-2-one
CID 13378430
3-Butyl-4-methoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 10082847
(1R,5R)-4-but-3-enyl-5-methyl-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 138983188
Bicyclo[3.2.2]nona-3,6-dien-2-one, 1-methoxy-
CID 572732
Tricyclo[7.2.2.0(3,8)]trideca-5,12-dien-2-one, 1-methoxy-4-methyl-
CID 573564
Bicyclo[3.2.2]nona-2,6-dien-4-one, 1,5-dimethoxy-
CID 595292
1-Methoxy-6-methylbicyclo[3.2.2]non-6-en-2-one
CID 13572565
(1R,5R)-1-methoxybicyclo[3.2.2]nona-3,6-dien-2-one
CID 130906183
2-(Cyclohexen-1-yl)-2-methylfuran-3-one
CID 68555811
1-(1-Methoxy-2-methylcyclohexa-2,5-dien-1-yl)heptan-1-one
CID 149647284

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-methylbicyclo[3.2.2]nona-3,6-dien-2-one?
The IUPAC name of 1-methoxy-4-methylbicyclo[3.2.2]nona-3,6-dien-2-one (CID 101320307) is 1-methoxy-4-methylbicyclo[3.2.2]nona-3,6-dien-2-one.
What is the SMILES notation for 1-methoxy-4-methylbicyclo[3.2.2]nona-3,6-dien-2-one?
The canonical SMILES for 1-methoxy-4-methylbicyclo[3.2.2]nona-3,6-dien-2-one is COC12C=CC(CC1)C(C)=CC2=O.
What is the InChIKey of 1-methoxy-4-methylbicyclo[3.2.2]nona-3,6-dien-2-one?
The InChIKey is JHOVAQKYZFILSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-8-7-10(12)11(13-2)5-3-9(8)4-6-11/h3,5,7,9H,4,6H2,1-2H3.
What are the key properties of 1-methoxy-4-methylbicyclo[3.2.2]nona-3,6-dien-2-one?
1-methoxy-4-methylbicyclo[3.2.2]nona-3,6-dien-2-one has a molecular weight of 178.23 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-methylbicyclo[3.2.2]nona-3,6-dien-2-one is sourced from PubChem (CID 101320307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).