(1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-one

C12H16O2 — CID 101019906

IUPAC(1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-one
SMILESC=C1C(=O)[C@@]2(OC)C=C(C)[C@]1(C)CC2
InChIInChI=1S/C12H16O2/c1-8-7-12(14-4)6-5-11(8,3)9(2)10(12)13/h7H,2,5-6H2,1,3-4H3/t11-,12-/m0/s1
InChIKeyWPNIFZFNABKTFA-RYUDHWBXSA-N
MW192.26 g/mol
LogP2.26
Rot. Bonds1

About (1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-one

(1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-one (PubChem CID 101019906) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-one
PubChem CID101019906
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-one
SMILESC=C1C(=O)[C@@]2(OC)C=C(C)[C@]1(C)CC2
InChIInChI=1S/C12H16O2/c1-8-7-12(14-4)6-5-11(8,3)9(2)10(12)13/h7H,2,5-6H2,1,3-4H3/t11-,12-/m0/s1
InChIKeyWPNIFZFNABKTFA-RYUDHWBXSA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-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
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
(1R,7S)-7-methoxy-2-methyltricyclo[5.2.2.01,5]undec-5-en-8-one
CID 10058817
(1R,8S)-8-methoxytricyclo[6.2.2.01,6]dodec-6-en-9-one
CID 10889056
(1R,4S)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
CID 10953888
(1S,3R,4S)-1-methoxy-3-methyl-3-(3-methylbut-2-enyl)bicyclo[2.2.2]oct-5-en-2-one
CID 11128248
(1R,4S)-1-methoxy-4-methylbicyclo[2.2.2]oct-5-en-2-one
CID 11252204

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-one (CID 101019906) is (1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-one is C=C1C(=O)[C@@]2(OC)C=C(C)[C@]1(C)CC2.
What is the InChIKey of (1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is WPNIFZFNABKTFA-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H16O2/c1-8-7-12(14-4)6-5-11(8,3)9(2)10(12)13/h7H,2,5-6H2,1,3-4H3/t11-,12-/m0/s1.
What are the key properties of (1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-one?
(1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 192.26 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1-methoxy-4,5-dimethyl-3-methylidenebicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 101019906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).