(1S,4R)-1-methoxy-4,5-dimethylbicyclo[2.2.2]oct-5-en-2-one

C11H16O2 — CID 12614045

IUPAC(1S,4R)-1-methoxy-4,5-dimethylbicyclo[2.2.2]oct-5-en-2-one
SMILESCO[C@]12C=C(C)[C@](C)(CC1)CC2=O
InChIInChI=1S/C11H16O2/c1-8-6-11(13-3)5-4-10(8,2)7-9(11)12/h6H,4-5,7H2,1-3H3/t10-,11+/m1/s1
InChIKeyYWCTWIIFEPWAAQ-MNOVXSKESA-N
MW180.25 g/mol
LogP2.09
Rot. Bonds1

About (1S,4R)-1-methoxy-4,5-dimethylbicyclo[2.2.2]oct-5-en-2-one

(1S,4R)-1-methoxy-4,5-dimethylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 12614045) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1S,4R)-1-methoxy-4,5-dimethylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,4R)-1-methoxy-4,5-dimethylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID12614045
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(1S,4R)-1-methoxy-4,5-dimethylbicyclo[2.2.2]oct-5-en-2-one
SMILESCO[C@]12C=C(C)[C@](C)(CC1)CC2=O
InChIInChI=1S/C11H16O2/c1-8-6-11(13-3)5-4-10(8,2)7-9(11)12/h6H,4-5,7H2,1-3H3/t10-,11+/m1/s1
InChIKeyYWCTWIIFEPWAAQ-MNOVXSKESA-N
XLogP2.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.09
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
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
Bicyclo[2.2.2]oct-5-en-2-one, 1-methoxy-4-(2-methoxyethyl)-
CID 579769
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
2-Methoxy-5-methyl-2-(6-methylhept-2-en-2-yl)cyclohexan-1-one
CID 91044217
1-(1-Methoxy-2-methylcyclohexa-2,5-dien-1-yl)heptan-1-one
CID 149647284
1-(1-Methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)nonan-1-one
CID 151459197
1-(1-Methoxy-2-methylcyclohexa-2,5-dien-1-yl)pentan-1-one
CID 154215018
1-(1-Methoxy-2-methylcyclohexa-2,5-dien-1-yl)hexan-1-one
CID 154344865

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-methoxy-4,5-dimethylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,4R)-1-methoxy-4,5-dimethylbicyclo[2.2.2]oct-5-en-2-one (CID 12614045) is (1S,4R)-1-methoxy-4,5-dimethylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1S,4R)-1-methoxy-4,5-dimethylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,4R)-1-methoxy-4,5-dimethylbicyclo[2.2.2]oct-5-en-2-one is CO[C@]12C=C(C)[C@](C)(CC1)CC2=O.
What is the InChIKey of (1S,4R)-1-methoxy-4,5-dimethylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is YWCTWIIFEPWAAQ-MNOVXSKESA-N. The full InChI is InChI=1S/C11H16O2/c1-8-6-11(13-3)5-4-10(8,2)7-9(11)12/h6H,4-5,7H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of (1S,4R)-1-methoxy-4,5-dimethylbicyclo[2.2.2]oct-5-en-2-one?
(1S,4R)-1-methoxy-4,5-dimethylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-methoxy-4,5-dimethylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 12614045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).