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

C11H16O4 — CID 134429228

IUPACmethyl 1-(1-methoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1CC2C=CC1(C(C)OC)O2
InChIInChI=1S/C11H16O4/c1-7(13-2)11-5-4-8(15-11)6-9(11)10(12)14-3/h4-5,7-9H,6H2,1-3H3
InChIKeyNMPDHPBQZXEWRW-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.91
Rot. Bonds3

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

methyl 1-(1-methoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 134429228) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is methyl 1-(1-methoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-methoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID134429228
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Namemethyl 1-(1-methoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1CC2C=CC1(C(C)OC)O2
InChIInChI=1S/C11H16O4/c1-7(13-2)11-5-4-8(15-11)6-9(11)10(12)14-3/h4-5,7-9H,6H2,1-3H3
InChIKeyNMPDHPBQZXEWRW-UHFFFAOYSA-N
XLogP0.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-methoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl 1-(1-methoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 134429228) is methyl 1-(1-methoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl 1-(1-methoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl 1-(1-methoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)C1CC2C=CC1(C(C)OC)O2.
What is the InChIKey of methyl 1-(1-methoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is NMPDHPBQZXEWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(13-2)11-5-4-8(15-11)6-9(11)10(12)14-3/h4-5,7-9H,6H2,1-3H3.
What are the key properties of methyl 1-(1-methoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl 1-(1-methoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 212.25 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-methoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 134429228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).