methyl (1R,2R,4R)-5-ethyl-1-hydroxy-6-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate

C13H20O3 — CID 102000640

IUPACmethyl (1R,2R,4R)-5-ethyl-1-hydroxy-6-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCC1=C(C)[C@@]2(O)CC[C@@H]1C[C@H]2C(=O)OC
InChIInChI=1S/C13H20O3/c1-4-10-8(2)13(15)6-5-9(10)7-11(13)12(14)16-3/h9,11,15H,4-7H2,1-3H3/t9-,11+,13+/m1/s1
InChIKeyROXVJTNRVAPHJL-CDMKHQONSA-N
MW224.30 g/mol
LogP2.05
Rot. Bonds2

About methyl (1R,2R,4R)-5-ethyl-1-hydroxy-6-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl (1R,2R,4R)-5-ethyl-1-hydroxy-6-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 102000640) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl (1R,2R,4R)-5-ethyl-1-hydroxy-6-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4R)-5-ethyl-1-hydroxy-6-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID102000640
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl (1R,2R,4R)-5-ethyl-1-hydroxy-6-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCC1=C(C)[C@@]2(O)CC[C@@H]1C[C@H]2C(=O)OC
InChIInChI=1S/C13H20O3/c1-4-10-8(2)13(15)6-5-9(10)7-11(13)12(14)16-3/h9,11,15H,4-7H2,1-3H3/t9-,11+,13+/m1/s1
InChIKeyROXVJTNRVAPHJL-CDMKHQONSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1R,2R,4R)-5-ethyl-1-hydroxy-6-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (1R,2R,4R)-5-ethyl-1-hydroxy-6-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 102000640) is methyl (1R,2R,4R)-5-ethyl-1-hydroxy-6-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,4R)-5-ethyl-1-hydroxy-6-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (1R,2R,4R)-5-ethyl-1-hydroxy-6-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate is CCC1=C(C)[C@@]2(O)CC[C@@H]1C[C@H]2C(=O)OC.
What is the InChIKey of methyl (1R,2R,4R)-5-ethyl-1-hydroxy-6-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is ROXVJTNRVAPHJL-CDMKHQONSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-10-8(2)13(15)6-5-9(10)7-11(13)12(14)16-3/h9,11,15H,4-7H2,1-3H3/t9-,11+,13+/m1/s1.
What are the key properties of methyl (1R,2R,4R)-5-ethyl-1-hydroxy-6-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (1R,2R,4R)-5-ethyl-1-hydroxy-6-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4R)-5-ethyl-1-hydroxy-6-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 102000640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).