methyl 2-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2-carboxylate

C9H12O3 — CID 12585895

IUPACmethyl 2-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2-carboxylate
SMILESCOC(=O)C1(C)C=CCC2OC21
InChIInChI=1S/C9H12O3/c1-9(8(10)11-2)5-3-4-6-7(9)12-6/h3,5-7H,4H2,1-2H3
InChIKeyHCCOUXIBMGRPGT-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.89
Rot. Bonds1

About methyl 2-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2-carboxylate

methyl 2-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2-carboxylate (PubChem CID 12585895) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 2-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2-carboxylate
PubChem CID12585895
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 2-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2-carboxylate
SMILESCOC(=O)C1(C)C=CCC2OC21
InChIInChI=1S/C9H12O3/c1-9(8(10)11-2)5-3-4-6-7(9)12-6/h3,5-7H,4H2,1-2H3
InChIKeyHCCOUXIBMGRPGT-UHFFFAOYSA-N
XLogP0.89
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965
dimethyl (1R,3R,6R,8R)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarboxylate
CID 98156668
methyl 2,2-dichloro-3-methylbicyclo[1.1.1]pentane-1-carboxylate
CID 15579837
dimethyl 2-cyanocyclopent-3-ene-1,2-dicarboxylate
CID 13061094
methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate
CID 12586517
dimethyl (1S,10S)-1,10-dimethyl-12-oxatetracyclo[7.5.0.02,7.011,13]tetradeca-2,4,6,8-tetraene-8,10-dicarboxylate
CID 163051660
methyl 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate
CID 91089230
dimethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecane-2,7-dicarboxylate
CID 3519401
methyl (2S)-2-methyloxirane-2-carboxylate
CID 5324667
(1R,6S)-6-methoxycarbonyl-6-methylcyclohex-3-ene-1-carboxylic acid
CID 14189885
methyl (1S,2R,4S,6R,7S)-6-hydroxy-3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate
CID 101203476
dimethyl 12-oxatricyclo[7.2.1.02,7]dodec-5-ene-11,11-dicarboxylate
CID 102368823

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2-carboxylate?
The IUPAC name of methyl 2-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2-carboxylate (CID 12585895) is methyl 2-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2-carboxylate.
What is the SMILES notation for methyl 2-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2-carboxylate?
The canonical SMILES for methyl 2-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2-carboxylate is COC(=O)C1(C)C=CCC2OC21.
What is the InChIKey of methyl 2-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2-carboxylate?
The InChIKey is HCCOUXIBMGRPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-9(8(10)11-2)5-3-4-6-7(9)12-6/h3,5-7H,4H2,1-2H3.
What are the key properties of methyl 2-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2-carboxylate?
methyl 2-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2-carboxylate is sourced from PubChem (CID 12585895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).