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

C10H14O2 — CID 10909925

IUPACmethyl (1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C10H14O2/c1-12-10(11)9-6-7-2-4-8(9)5-3-7/h2,4,7-9H,3,5-6H2,1H3/t7-,8+,9-/m0/s1
InChIKeyOBJNRAIEXAXEPB-YIZRAAEISA-N
MW166.22 g/mol
LogP1.76
Rot. Bonds1

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

methyl (1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 10909925) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is methyl (1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID10909925
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Namemethyl (1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C10H14O2/c1-12-10(11)9-6-7-2-4-8(9)5-3-7/h2,4,7-9H,3,5-6H2,1H3/t7-,8+,9-/m0/s1
InChIKeyOBJNRAIEXAXEPB-YIZRAAEISA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.76
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,4S)-bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 10909925) is methyl (1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)[C@H]1C[C@H]2C=C[C@@H]1CC2.
What is the InChIKey of methyl (1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is OBJNRAIEXAXEPB-YIZRAAEISA-N. The full InChI is InChI=1S/C10H14O2/c1-12-10(11)9-6-7-2-4-8(9)5-3-7/h2,4,7-9H,3,5-6H2,1H3/t7-,8+,9-/m0/s1.
What are the key properties of methyl (1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 166.22 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 10909925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).