5,6-dimethoxy-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene

C9H14O3 — CID 68965355

IUPAC5,6-dimethoxy-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCOC1C2C=CC(C)(O2)C1OC
InChIInChI=1S/C9H14O3/c1-9-5-4-6(12-9)7(10-2)8(9)11-3/h4-8H,1-3H3
InChIKeyPGHRYKACXJDKNC-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.74
Rot. Bonds2

About 5,6-dimethoxy-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene

5,6-dimethoxy-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 68965355) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 5,6-dimethoxy-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5,6-dimethoxy-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID68965355
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name5,6-dimethoxy-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCOC1C2C=CC(C)(O2)C1OC
InChIInChI=1S/C9H14O3/c1-9-5-4-6(12-9)7(10-2)8(9)11-3/h4-8H,1-3H3
InChIKeyPGHRYKACXJDKNC-UHFFFAOYSA-N
XLogP0.74
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.74
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-dimethoxy-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5,6-dimethoxy-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene (CID 68965355) is 5,6-dimethoxy-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5,6-dimethoxy-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5,6-dimethoxy-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene is COC1C2C=CC(C)(O2)C1OC.
What is the InChIKey of 5,6-dimethoxy-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is PGHRYKACXJDKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-9-5-4-6(12-9)7(10-2)8(9)11-3/h4-8H,1-3H3.
What are the key properties of 5,6-dimethoxy-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene?
5,6-dimethoxy-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 170.21 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 68965355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).