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

C11H16O2 — CID 134991240

IUPACmethyl (1S,2R,4S)-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C11H16O2/c1-11(10(12)13-2)7-8-3-5-9(11)6-4-8/h3,5,8-9H,4,6-7H2,1-2H3/t8-,9+,11+/m0/s1
InChIKeySVNOJUZWBHLDNY-IQJOONFLSA-N
MW180.25 g/mol
LogP2.15
Rot. Bonds1

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

methyl (1S,2R,4S)-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 134991240) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is methyl (1S,2R,4S)-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4S)-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID134991240
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Namemethyl (1S,2R,4S)-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C11H16O2/c1-11(10(12)13-2)7-8-3-5-9(11)6-4-8/h3,5,8-9H,4,6-7H2,1-2H3/t8-,9+,11+/m0/s1
InChIKeySVNOJUZWBHLDNY-IQJOONFLSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,2R,4R)-2-cyanobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 12873900
2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 171770522
trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 126686787
methyl 2-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 14863863
[(1R,4R)-2-cyano-2-bicyclo[2.2.2]oct-5-enyl] acetate
CID 134893695
methyl 4-hydroxy-3-methylpiperidine-3-carboxylate
CID 66976940
methyl (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 132552801
dimethyl 1-methylcyclopropane-1,2-dicarboxylate
CID 574541
(1S,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11861323
(1R,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98055767
methyl (2S)-2-(2-chloroethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 70591056
methyl (1R,2R,4S)-2-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 6427528

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4S)-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,2R,4S)-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 134991240) is methyl (1S,2R,4S)-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,4S)-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,2R,4S)-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)[C@]1(C)C[C@H]2C=C[C@@H]1CC2.
What is the InChIKey of methyl (1S,2R,4S)-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is SVNOJUZWBHLDNY-IQJOONFLSA-N. The full InChI is InChI=1S/C11H16O2/c1-11(10(12)13-2)7-8-3-5-9(11)6-4-8/h3,5,8-9H,4,6-7H2,1-2H3/t8-,9+,11+/m0/s1.
What are the key properties of methyl (1S,2R,4S)-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (1S,2R,4S)-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 180.25 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4S)-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 134991240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).