methyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate

C11H16O2 — CID 11535671

IUPACmethyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C11H16O2/c1-7-8-3-5-9(6-4-8)10(7)11(12)13-2/h3,5,7-10H,4,6H2,1-2H3/t7-,8+,9-,10+/m1/s1
InChIKeyUKAHEABPXIOPRI-RGOKHQFPSA-N
MW180.25 g/mol
LogP2.01
Rot. Bonds1

About methyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 11535671) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is methyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID11535671
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Namemethyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C11H16O2/c1-7-8-3-5-9(6-4-8)10(7)11(12)13-2/h3,5,7-10H,4,6H2,1-2H3/t7-,8+,9-,10+/m1/s1
InChIKeyUKAHEABPXIOPRI-RGOKHQFPSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 11535671) is methyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)[C@H]1[C@H](C)[C@H]2C=C[C@@H]1CC2.
What is the InChIKey of methyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is UKAHEABPXIOPRI-RGOKHQFPSA-N. The full InChI is InChI=1S/C11H16O2/c1-7-8-3-5-9(6-4-8)10(7)11(12)13-2/h3,5,7-10H,4,6H2,1-2H3/t7-,8+,9-,10+/m1/s1.
What are the key properties of methyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 180.25 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 11535671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).