methyl 1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C9H12O3 — CID 91990324

IUPACmethyl 1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1CC2C=CC1(C)O2
InChIInChI=1S/C9H12O3/c1-9-4-3-6(12-9)5-7(9)8(10)11-2/h3-4,6-7H,5H2,1-2H3
InChIKeyGAEACSMMMNVQJI-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.89
Rot. Bonds1

About methyl 1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl 1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 91990324) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID91990324
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1CC2C=CC1(C)O2
InChIInChI=1S/C9H12O3/c1-9-4-3-6(12-9)5-7(9)8(10)11-2/h3-4,6-7H,5H2,1-2H3
InChIKeyGAEACSMMMNVQJI-UHFFFAOYSA-N
XLogP0.89
TPSA35.53 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'}

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Related Compounds

methyl (1R,4S,5S)-4-(4-methylphenyl)sulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate
CID 15004181
methyl (1R,4R,6S)-1,3,3-trimethyl-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate
CID 23270331
trans-methyl (1S,2R)-2-ethyl-2-methylcyclopropane-1-carboxylate
CID 129452445
methyl (1R,2S,3S,4S)-4-methyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 100930853
methyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 122646768
methyl (4R)-4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134437643
ethyl 1-(1-ethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134429229
methyl (1R,2R,4R)-1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 21239525
methyl 2-methyl-2-trimethylsilyloxycyclopropane-1-carboxylate
CID 12951415
trans-methyl (1R,3R)-3-formyl-2,2-dimethylcyclobutane-1-carboxylate
CID 130892217
methyl (4R)-4-methylcyclopent-2-ene-1-carboxylate
CID 134358359
dimethyl 1-methylcyclopropane-1,2-dicarboxylate
CID 574541

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl 1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 91990324) is methyl 1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl 1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)C1CC2C=CC1(C)O2.
What is the InChIKey of methyl 1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is GAEACSMMMNVQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-9-4-3-6(12-9)5-7(9)8(10)11-2/h3-4,6-7H,5H2,1-2H3.
What are the key properties of methyl 1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl 1-methyl-7-oxabicyclo[2.2.1]hept-5-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 1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 91990324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).