methyl 3-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate

C9H12O3 — CID 147502721

IUPACmethyl 3-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(C)C2CCC1O2
InChIInChI=1S/C9H12O3/c1-5-6-3-4-7(12-6)8(5)9(10)11-2/h6-7H,3-4H2,1-2H3
InChIKeyFHSSPOMOGVUWSL-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.04
Rot. Bonds1

About methyl 3-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate

methyl 3-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate (PubChem CID 147502721) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 3-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
PubChem CID147502721
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 3-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(C)C2CCC1O2
InChIInChI=1S/C9H12O3/c1-5-6-3-4-7(12-6)8(5)9(10)11-2/h6-7H,3-4H2,1-2H3
InChIKeyFHSSPOMOGVUWSL-UHFFFAOYSA-N
XLogP1.04
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 ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 13107891
methyl (1S,2R,5S,6R)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 102176632
methyl (1R,2S,5R,6S)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 10856315
dimethyl (1S,2R,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4,5-dicarboxylate
CID 98504107
dimethyl (1R,2S,3S,6S,7S,8R)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4,5-dicarboxylate
CID 124924949
dimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 124541983
methyl (1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 22952153
dimethyl (1S,2S,11R,12R)-15-oxatetracyclo[10.2.1.02,11.03,10]pentadeca-3(10),13-diene-13,14-dicarboxylate
CID 11099186
dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate
CID 15577366
dimethyl 2,3,4,4a,6a,7,8,9,10,11-decahydro-1H-cyclohepta[c]naphthalene-5,6-dicarboxylate
CID 102018554
methyl 2-methyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-carboxylate
CID 11159928
methyl (1R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 11645493

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The IUPAC name of methyl 3-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate (CID 147502721) is methyl 3-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The canonical SMILES for methyl 3-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate is COC(=O)C1=C(C)C2CCC1O2.
What is the InChIKey of methyl 3-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The InChIKey is FHSSPOMOGVUWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-5-6-3-4-7(12-6)8(5)9(10)11-2/h6-7H,3-4H2,1-2H3.
What are the key properties of methyl 3-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
methyl 3-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 147502721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).