methyl 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate

C10H12O3 — CID 91089230

IUPACmethyl 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate
SMILESCOC(=O)C12C=CCC(CC1)C2=O
InChIInChI=1S/C10H12O3/c1-13-9(12)10-5-2-3-7(4-6-10)8(10)11/h2,5,7H,3-4,6H2,1H3
InChIKeyOPAVXDJASHOAOC-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.08
Rot. Bonds1

About methyl 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate

methyl 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate (PubChem CID 91089230) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is methyl 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate
PubChem CID91089230
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Namemethyl 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate
SMILESCOC(=O)C12C=CCC(CC1)C2=O
InChIInChI=1S/C10H12O3/c1-13-9(12)10-5-2-3-7(4-6-10)8(10)11/h2,5,7H,3-4,6H2,1H3
InChIKeyOPAVXDJASHOAOC-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S,4Z,7R)-10-oxobicyclo[5.2.1]dec-4-ene-1-carboxylate
CID 10585120
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CID 86750627
methyl 4-oxobicyclo[3.2.1]octane-1-carboxylate
CID 12729447
methyl 1-methoxy-4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)cyclohexane-1-carboxylate
CID 137241318
methyl (1S,4R,8S,9S)-10,12-dioxotricyclo[6.2.2.04,9]dodec-5-ene-9-carboxylate
CID 102356416
methyl 5-cyclopentyloxy-7-oxobicyclo[2.2.1]hept-2-ene-1-carboxylate
CID 175973730
dimethyl 9-oxobicyclo[4.2.1]non-3-ene-1,6-dicarboxylate
CID 15827639
ethyl (1S,5S)-4,4-dimethyl-9-oxobicyclo[3.3.1]non-2-ene-1-carboxylate
CID 10609849
methyl 2-oxo-6-sulfanylcyclohex-3-ene-1-carboxylate
CID 145293977
dimethyl (3aS,8aR)-3,3a,4,8a-tetrahydro-2H-azulene-1,1-dicarboxylate
CID 132544218
methyl 1-chloro-3-methyl-2-oxocyclohexane-1-carboxylate
CID 102089438
methyl 2-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2-carboxylate
CID 12585895

Frequently Asked Questions

What is the IUPAC name of methyl 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate?
The IUPAC name of methyl 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate (CID 91089230) is methyl 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate.
What is the SMILES notation for methyl 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate?
The canonical SMILES for methyl 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate is COC(=O)C12C=CCC(CC1)C2=O.
What is the InChIKey of methyl 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate?
The InChIKey is OPAVXDJASHOAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-13-9(12)10-5-2-3-7(4-6-10)8(10)11/h2,5,7H,3-4,6H2,1H3.
What are the key properties of methyl 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate?
methyl 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate has a molecular weight of 180.20 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate is sourced from PubChem (CID 91089230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).