(1R,3S,4S)-3-butyl-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one

C14H22O2 — CID 11074981

IUPAC(1R,3S,4S)-3-butyl-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
SMILESCCCC[C@@H]1C(=O)[C@]2(OC)C=C(C)[C@H]1CC2
InChIInChI=1S/C14H22O2/c1-4-5-6-12-11-7-8-14(16-3,13(12)15)9-10(11)2/h9,11-12H,4-8H2,1-3H3/t11-,12+,14-/m1/s1
InChIKeyVUHQKPUOVPPXAO-MBNYWOFBSA-N
MW222.33 g/mol
LogP3.12
Rot. Bonds4

About (1R,3S,4S)-3-butyl-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one

(1R,3S,4S)-3-butyl-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 11074981) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (1R,3S,4S)-3-butyl-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1R,3S,4S)-3-butyl-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID11074981
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(1R,3S,4S)-3-butyl-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
SMILESCCCC[C@@H]1C(=O)[C@]2(OC)C=C(C)[C@H]1CC2
InChIInChI=1S/C14H22O2/c1-4-5-6-12-11-7-8-14(16-3,13(12)15)9-10(11)2/h9,11-12H,4-8H2,1-3H3/t11-,12+,14-/m1/s1
InChIKeyVUHQKPUOVPPXAO-MBNYWOFBSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3S,4S)-3-butyl-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one with MolForge

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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-yl methyl ketone
CID 117251
(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-en-2-one
CID 11241838
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
(1R,7S)-7-methoxy-2-methyltricyclo[5.2.2.01,5]undec-5-en-8-one
CID 10058817
(1S,3R,4S)-3-but-2-ynyl-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one
CID 10608865
(1S,7S,9R)-9-but-2-ynyl-7-methoxy-9-methyltricyclo[5.2.2.01,5]undec-5-en-8-one
CID 10706373
(1R,2S,6S,7R)-7-methoxy-9-methylidenetricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 10726794
(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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-3-butyl-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1R,3S,4S)-3-butyl-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one (CID 11074981) is (1R,3S,4S)-3-butyl-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1R,3S,4S)-3-butyl-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1R,3S,4S)-3-butyl-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one is CCCC[C@@H]1C(=O)[C@]2(OC)C=C(C)[C@H]1CC2.
What is the InChIKey of (1R,3S,4S)-3-butyl-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is VUHQKPUOVPPXAO-MBNYWOFBSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-5-6-12-11-7-8-14(16-3,13(12)15)9-10(11)2/h9,11-12H,4-8H2,1-3H3/t11-,12+,14-/m1/s1.
What are the key properties of (1R,3S,4S)-3-butyl-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one?
(1R,3S,4S)-3-butyl-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 222.33 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-3-butyl-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 11074981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).