5,6-bis(methoxymethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene

C11H18O3 — CID 85404952

IUPAC5,6-bis(methoxymethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCOCC1C2C=CC(C)(O2)C1COC
InChIInChI=1S/C11H18O3/c1-11-5-4-10(14-11)8(6-12-2)9(11)7-13-3/h4-5,8-10H,6-7H2,1-3H3
InChIKeyABIHXZOEKGNMQS-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.24
Rot. Bonds4

About 5,6-bis(methoxymethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene

5,6-bis(methoxymethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 85404952) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 5,6-bis(methoxymethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5,6-bis(methoxymethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID85404952
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name5,6-bis(methoxymethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCOCC1C2C=CC(C)(O2)C1COC
InChIInChI=1S/C11H18O3/c1-11-5-4-10(14-11)8(6-12-2)9(11)7-13-3/h4-5,8-10H,6-7H2,1-3H3
InChIKeyABIHXZOEKGNMQS-UHFFFAOYSA-N
XLogP1.24
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5,6-bis(methoxymethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5,6-bis(methoxymethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene (CID 85404952) is 5,6-bis(methoxymethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5,6-bis(methoxymethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5,6-bis(methoxymethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene is COCC1C2C=CC(C)(O2)C1COC.
What is the InChIKey of 5,6-bis(methoxymethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is ABIHXZOEKGNMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-11-5-4-10(14-11)8(6-12-2)9(11)7-13-3/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of 5,6-bis(methoxymethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene?
5,6-bis(methoxymethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 198.26 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(methoxymethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 85404952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).