methyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C11H16O5 — CID 122646768

IUPACmethyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1CC2(C(OC)OC)C=CC1O2
InChIInChI=1S/C11H16O5/c1-13-9(12)7-6-11(10(14-2)15-3)5-4-8(7)16-11/h4-5,7-8,10H,6H2,1-3H3
InChIKeyMYTPLPHUHSYCTD-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.49
Rot. Bonds4

About methyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 122646768) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is methyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID122646768
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namemethyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1CC2(C(OC)OC)C=CC1O2
InChIInChI=1S/C11H16O5/c1-13-9(12)7-6-11(10(14-2)15-3)5-4-8(7)16-11/h4-5,7-8,10H,6H2,1-3H3
InChIKeyMYTPLPHUHSYCTD-UHFFFAOYSA-N
XLogP0.49
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 122646768) is methyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)C1CC2(C(OC)OC)C=CC1O2.
What is the InChIKey of methyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is MYTPLPHUHSYCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-13-9(12)7-6-11(10(14-2)15-3)5-4-8(7)16-11/h4-5,7-8,10H,6H2,1-3H3.
What are the key properties of methyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 228.24 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(dimethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 122646768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).